2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid

C81H69ClN2O19 — CID 161046965

IUPAC2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid
SMILESCCc1ccc(CC(=O)c2ccccc2C(=O)O)cc1.CCc1ccc(CC(=O)c2ccccc2C(=O)O)cc1.Cc1ccc(CC(=O)c2ccccc2C(=O)O)c(C(=O)O)c1.Cc1ccc(CC(=O)c2ccccc2C(=O)O)cc1Cl.O=C(O)c1ccccc1C(=O)Cc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H14O5.2C17H16O3.C16H13ClO3.C14H10N2O5/c1-10-6-7-11(14(8-10)17(21)22)9-15(18)12-4-2-3-5-13(12)16(19)20;2*1-2-12-7-9-13(10-8-12)11-16(18)14-5-3-4-6-15(14)17(19)20;1-10-6-7-11(8-14(10)17)9-15(18)12-4-2-3-5-13(12)16(19)20;17-13(11-3-1-2-4-12(11)14(18)19)7-9-5-6-10(8-15-9)16(20)21/h2-8H,9H2,1H3,(H,19,20)(H,21,22);2*3-10H,2,11H2,1H3,(H,19,20);2-8H,9H2,1H3,(H,19,20);1-6,8H,7H2,(H,18,19)
InChIKeyUBPVYPNQEUKNRU-UHFFFAOYSA-N
MW1409.89 g/mol
LogP15.45
Rot. Bonds24

About 2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid

2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid (PubChem CID 161046965) has the molecular formula C81H69ClN2O19 and a molecular weight of 1409.89 g/mol. Its IUPAC name is 2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid
PubChem CID161046965
Molecular FormulaC81H69ClN2O19
Molecular Weight1409.89 g/mol
Exact Mass1408.42
IUPAC Name2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid
SMILESCCc1ccc(CC(=O)c2ccccc2C(=O)O)cc1.CCc1ccc(CC(=O)c2ccccc2C(=O)O)cc1.Cc1ccc(CC(=O)c2ccccc2C(=O)O)c(C(=O)O)c1.Cc1ccc(CC(=O)c2ccccc2C(=O)O)cc1Cl.O=C(O)c1ccccc1C(=O)Cc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H14O5.2C17H16O3.C16H13ClO3.C14H10N2O5/c1-10-6-7-11(14(8-10)17(21)22)9-15(18)12-4-2-3-5-13(12)16(19)20;2*1-2-12-7-9-13(10-8-12)11-16(18)14-5-3-4-6-15(14)17(19)20;1-10-6-7-11(8-14(10)17)9-15(18)12-4-2-3-5-13(12)16(19)20;17-13(11-3-1-2-4-12(11)14(18)19)7-9-5-6-10(8-15-9)16(20)21/h2-8H,9H2,1H3,(H,19,20)(H,21,22);2*3-10H,2,11H2,1H3,(H,19,20);2-8H,9H2,1H3,(H,19,20);1-6,8H,7H2,(H,18,19)
InChIKeyUBPVYPNQEUKNRU-UHFFFAOYSA-N
XLogP15.45
TPSA365.18 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001409.89
LogP ≤ 515.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane
CID 158092311
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
1-(2-bromo-5-methylphenyl)-2-(4-nitrophenyl)ethanone
CID 81110987
2-(3-chlorophenyl)-1-(2-methyl-5-nitrophenyl)ethanone
CID 62505296
2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
CID 159218674
1-(5-nitro-2-pyridinyl)butan-2-one
CID 63199129
1-[4-methyl-2-(2-phenylacetyl)phenyl]-2-phenylethanone
CID 141249588
5-methyl-2-(quinolin-2-ylmethyl)benzoic acid
CID 81111502
1-(5-methyl-2-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 65462224
2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid
CID 174453644
2-(5-ethyl-2-pyridinyl)-1-(2-fluorophenyl)ethanone
CID 79746106
2-(5-ethyl-2-pyridinyl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 81273317

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid?
The IUPAC name of 2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid (CID 161046965) is 2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid?
The canonical SMILES for 2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid is CCc1ccc(CC(=O)c2ccccc2C(=O)O)cc1.CCc1ccc(CC(=O)c2ccccc2C(=O)O)cc1.Cc1ccc(CC(=O)c2ccccc2C(=O)O)c(C(=O)O)c1.Cc1ccc(CC(=O)c2ccccc2C(=O)O)cc1Cl.O=C(O)c1ccccc1C(=O)Cc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid?
The InChIKey is UBPVYPNQEUKNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5.2C17H16O3.C16H13ClO3.C14H10N2O5/c1-10-6-7-11(14(8-10)17(21)22)9-15(18)12-4-2-3-5-13(12)16(19)20;2*1-2-12-7-9-13(10-8-12)11-16(18)14-5-3-4-6-15(14)17(19)20;1-10-6-7-11(8-14(10)17)9-15(18)12-4-2-3-5-13(12)16(19)20;17-13(11-3-1-2-4-12(11)14(18)19)7-9-5-6-10(8-15-9)16(20)21/h2-8H,9H2,1H3,(H,19,20)(H,21,22);2*3-10H,2,11H2,1H3,(H,19,20);2-8H,9H2,1H3,(H,19,20);1-6,8H,7H2,(H,18,19).
What are the key properties of 2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid?
2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid has a molecular weight of 1409.89 g/mol, XLogP of 15.45, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid;2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;bis(2-[2-(4-ethylphenyl)acetyl]benzoic acid);2-[2-(5-nitro-2-pyridinyl)acetyl]benzoic acid is sourced from PubChem (CID 161046965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).