Structural Complex
Chemical ID: A1C3A
IUPAC Name: {[3-bromo-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]di(fluoro)methyl}phosphonic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2ccccc2c1
InChI: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
InChI Key: UFWIBTONFRDIAS-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C16 H18 Br F2 O5 P
Molecular weight: 439.186
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 11
Heavy Atoms: 25
Systematic name
Program Version Descriptor
ACDLabs 14.52 {[3-bromo-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]di(fluoro)methyl}phosphonic acid
OpenEye OEToolkits 3.1.0.0 [[3-bromanyl-7-(3-methyl-3-oxidanyl-butoxy)naphthalen-2-yl]-bis(fluoranyl)methyl]phosphonic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(C)(O)CCOc1ccc2cc(Br)c(cc2c1)C(F)(F)P(=O)(O)O
InChI InChI 1.06 InChI=1S/C16H18BrF2O5P/c1-15(2,20)5-6-24-12-4-3-10-9-14(17)13(8-11(10)7-12)16(18,19)25(21,22)23/h3-4,7-9,20H,5-6H2,1-2H3,(H2,21,22,23)
InChIKey InChI 1.06 NZJOUUYUQIOMFI-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(O)CCOc1ccc2cc(Br)c(cc2c1)C(F)(F)[P](O)(O)=O
SMILES CACTVS 3.385 CC(C)(O)CCOc1ccc2cc(Br)c(cc2c1)C(F)(F)[P](O)(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)(CCOc1ccc2cc(c(cc2c1)C(F)(F)P(=O)(O)O)Br)O
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)(CCOc1ccc2cc(c(cc2c1)C(F)(F)P(=O)(O)O)Br)O
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