4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid

C33H26O9 — CID 58500782

IUPAC4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
SMILESCc1ccc(COC(=O)c2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C)cc4)c3)cc2C(=O)O)cc1
InChIInChI=1S/C33H26O9/c1-19-3-7-21(8-4-19)17-41-32(39)26-14-12-23(15-27(26)31(37)38)29(34)24-11-13-25(30(35)36)28(16-24)33(40)42-18-22-9-5-20(2)6-10-22/h3-16H,17-18H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyUWFROELVKZLOSI-UHFFFAOYSA-N
MW566.56 g/mol
LogP5.64
Rot. Bonds10

About 4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid

4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid (PubChem CID 58500782) has the molecular formula C33H26O9 and a molecular weight of 566.56 g/mol. Its IUPAC name is 4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
PubChem CID58500782
Molecular FormulaC33H26O9
Molecular Weight566.56 g/mol
Exact Mass566.16
IUPAC Name4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
SMILESCc1ccc(COC(=O)c2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C)cc4)c3)cc2C(=O)O)cc1
InChIInChI=1S/C33H26O9/c1-19-3-7-21(8-4-19)17-41-32(39)26-14-12-23(15-27(26)31(37)38)29(34)24-11-13-25(30(35)36)28(16-24)33(40)42-18-22-9-5-20(2)6-10-22/h3-16H,17-18H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyUWFROELVKZLOSI-UHFFFAOYSA-N
XLogP5.64
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid with MolForge

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Related Compounds

4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
CID 58500785
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
CID 58264604
4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
CID 71310713
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid
CID 160791972
2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid
CID 54141811
4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid
CID 54555161
4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid
CID 70344518
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate
CID 164972526

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid?
The IUPAC name of 4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid (CID 58500782) is 4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid is Cc1ccc(COC(=O)c2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C)cc4)c3)cc2C(=O)O)cc1.
What is the InChIKey of 4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid?
The InChIKey is UWFROELVKZLOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O9/c1-19-3-7-21(8-4-19)17-41-32(39)26-14-12-23(15-27(26)31(37)38)29(34)24-11-13-25(30(35)36)28(16-24)33(40)42-18-22-9-5-20(2)6-10-22/h3-16H,17-18H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid?
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid has a molecular weight of 566.56 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid is sourced from PubChem (CID 58500782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).