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

C51H45ClO13 — CID 158092311

IUPACbis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane
SMILESC.Cc1ccc(CC(=O)c2ccccc2C(=O)O)c(C(=O)O)c1.Cc1ccc(CC(=O)c2ccccc2C(=O)O)c(C(=O)O)c1.Cc1ccc(CC(=O)c2ccccc2C(=O)O)cc1Cl
InChIInChI=1S/2C17H14O5.C16H13ClO3.CH4/c2*1-10-6-7-11(14(8-10)17(21)22)9-15(18)12-4-2-3-5-13(12)16(19)20;1-10-6-7-11(8-14(10)17)9-15(18)12-4-2-3-5-13(12)16(19)20;/h2*2-8H,9H2,1H3,(H,19,20)(H,21,22);2-8H,9H2,1H3,(H,19,20);1H4
InChIKeyFOGINRSHGJMWAG-UHFFFAOYSA-N
MW901.36 g/mol
LogP10.04
Rot. Bonds14

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

bis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane (PubChem CID 158092311) has the molecular formula C51H45ClO13 and a molecular weight of 901.36 g/mol. Its IUPAC name is bis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane.

Molecular Properties

Compound Namebis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane
PubChem CID158092311
Molecular FormulaC51H45ClO13
Molecular Weight901.36 g/mol
Exact Mass900.25
IUPAC Namebis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane
SMILESC.Cc1ccc(CC(=O)c2ccccc2C(=O)O)c(C(=O)O)c1.Cc1ccc(CC(=O)c2ccccc2C(=O)O)c(C(=O)O)c1.Cc1ccc(CC(=O)c2ccccc2C(=O)O)cc1Cl
InChIInChI=1S/2C17H14O5.C16H13ClO3.CH4/c2*1-10-6-7-11(14(8-10)17(21)22)9-15(18)12-4-2-3-5-13(12)16(19)20;1-10-6-7-11(8-14(10)17)9-15(18)12-4-2-3-5-13(12)16(19)20;/h2*2-8H,9H2,1H3,(H,19,20)(H,21,22);2-8H,9H2,1H3,(H,19,20);1H4
InChIKeyFOGINRSHGJMWAG-UHFFFAOYSA-N
XLogP10.04
TPSA237.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.36
LogP ≤ 510.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

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
1-[4-methyl-2-(2-phenylacetyl)phenyl]-2-phenylethanone
CID 141249588
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid
CID 153291500
1-(2,3-dichlorophenyl)-2-(2,5-dimethylphenyl)ethanone
CID 63527350
1-(2-chloro-4-methylphenyl)-2-(4-methylphenyl)ethanone
CID 106861498
1-(2-chloro-4-methylphenyl)-2-(3-methylphenyl)ethanone
CID 106861502
2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid
CID 157251929
5-methyl-2-(quinolin-2-ylmethyl)benzoic acid
CID 81111502
2-[2-[3-(hydroxymethyl)phenyl]acetyl]benzoic acid
CID 153222498
1-(3-chloro-2-fluorophenyl)-2-(3,4-dimethylphenyl)ethanone
CID 64714143

Frequently Asked Questions

What is the IUPAC name of bis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane?
The IUPAC name of bis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane (CID 158092311) is bis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane.
What is the SMILES notation for bis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane?
The canonical SMILES for bis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane is C.Cc1ccc(CC(=O)c2ccccc2C(=O)O)c(C(=O)O)c1.Cc1ccc(CC(=O)c2ccccc2C(=O)O)c(C(=O)O)c1.Cc1ccc(CC(=O)c2ccccc2C(=O)O)cc1Cl.
What is the InChIKey of bis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane?
The InChIKey is FOGINRSHGJMWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14O5.C16H13ClO3.CH4/c2*1-10-6-7-11(14(8-10)17(21)22)9-15(18)12-4-2-3-5-13(12)16(19)20;1-10-6-7-11(8-14(10)17)9-15(18)12-4-2-3-5-13(12)16(19)20;/h2*2-8H,9H2,1H3,(H,19,20)(H,21,22);2-8H,9H2,1H3,(H,19,20);1H4.
What are the key properties of bis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane?
bis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane has a molecular weight of 901.36 g/mol, XLogP of 10.04, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-(2-carboxyphenyl)-2-oxoethyl]-5-methylbenzoic acid);2-[2-(3-chloro-4-methylphenyl)acetyl]benzoic acid;methane is sourced from PubChem (CID 158092311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).