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

C28H24O9 — CID 58500785

IUPAC4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
SMILESCCc1ccc(COC(=O)c2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1C
InChIInChI=1S/C28H24O9/c1-4-17-6-5-16(11-15(17)2)14-37-28(35)21-10-8-18(12-22(21)26(32)33)24(29)19-7-9-20(25(30)31)23(13-19)27(34)36-3/h5-13H,4,14H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyQZBORYFORYDEQB-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.33
Rot. Bonds9

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

4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid (PubChem CID 58500785) has the molecular formula C28H24O9 and a molecular weight of 504.49 g/mol. Its IUPAC name is 4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
PubChem CID58500785
Molecular FormulaC28H24O9
Molecular Weight504.49 g/mol
Exact Mass504.14
IUPAC Name4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
SMILESCCc1ccc(COC(=O)c2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1C
InChIInChI=1S/C28H24O9/c1-4-17-6-5-16(11-15(17)2)14-37-28(35)21-10-8-18(12-22(21)26(32)33)24(29)19-7-9-20(25(30)31)23(13-19)27(34)36-3/h5-13H,4,14H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyQZBORYFORYDEQB-UHFFFAOYSA-N
XLogP4.33
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid
CID 58500773
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
CID 58264604
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
4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
CID 71310713
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide
CID 160669639
methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414
ethane;4-methoxycarbonylphthalic acid
CID 143938031

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid (CID 58500785) is 4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid is CCc1ccc(COC(=O)c2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1C.
What is the InChIKey of 4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid?
The InChIKey is QZBORYFORYDEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O9/c1-4-17-6-5-16(11-15(17)2)14-37-28(35)21-10-8-18(12-22(21)26(32)33)24(29)19-7-9-20(25(30)31)23(13-19)27(34)36-3/h5-13H,4,14H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid?
4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid has a molecular weight of 504.49 g/mol, XLogP of 4.33, 9 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-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 58500785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).