ISDA: 8JMP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: EMX

IUPAC Name: 4-[4-(4-carboxyphenyl)carbonyloxybutoxycarbonyl]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(OCCCCOC(=O)c1ccccc1)c1ccccc1

InChI: InChI=1S/C18H18O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2

InChI Key: YHOWYTOWCBNTHB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H18 O8

Molecular weight: 386.352

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[4-(4-carboxyphenyl)carbonyloxybutoxycarbonyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H18O8/c21-17(22)13-3-7-15(8-4-13)19(25)27-11-1-2-12-28-20(26)16-9-5-14(6-10-16)18(23)24/h3-10H,1-2,11-12H2,(H,21,22)(H,23,24)
InChIKey	InChI	1.06	TWAOZCYZGVMOKC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(cc1)C(=O)OCCCCOC(=O)c2ccc(cc2)C(O)=O
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)C(=O)OCCCCOC(=O)c2ccc(cc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)O)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)O)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	21977638
SureChEMBL	SCHEMBL36009