4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid

C32H22O10 — CID 54555161

IUPAC4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid
SMILESO=C(c1ccc(CCc2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C32H22O10/c33-27(21-11-13-23(29(35)36)25(15-21)31(39)40)19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)28(34)22-12-14-24(30(37)38)26(16-22)32(41)42/h3-16H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyZMQVJFXVKHWGIE-UHFFFAOYSA-N
MW566.52 g/mol
LogP4.73
Rot. Bonds11

About 4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid

4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid (PubChem CID 54555161) has the molecular formula C32H22O10 and a molecular weight of 566.52 g/mol. Its IUPAC name is 4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid
PubChem CID54555161
Molecular FormulaC32H22O10
Molecular Weight566.52 g/mol
Exact Mass566.12
IUPAC Name4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid
SMILESO=C(c1ccc(CCc2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C32H22O10/c33-27(21-11-13-23(29(35)36)25(15-21)31(39)40)19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)28(34)22-12-14-24(30(37)38)26(16-22)32(41)42/h3-16H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyZMQVJFXVKHWGIE-UHFFFAOYSA-N
XLogP4.73
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.52
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid
CID 138401006
4-benzoylphthalic acid;bis(carbon dioxide)
CID 159894307
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-[2-[4-[2-(4-carboxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715325
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid
CID 138726087
4-benzoyl-2-[3-(4-fluorophenyl)propyl]benzoic acid
CID 143291728
4-carbonochloridoylphthalic acid
CID 15105982
4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide)
CID 67650457
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
4-(3-tert-butylbenzoyl)phthalic acid
CID 174762962

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid?
The IUPAC name of 4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid (CID 54555161) is 4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid.
What is the SMILES notation for 4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid?
The canonical SMILES for 4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid is O=C(c1ccc(CCc2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid?
The InChIKey is ZMQVJFXVKHWGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O10/c33-27(21-11-13-23(29(35)36)25(15-21)31(39)40)19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)28(34)22-12-14-24(30(37)38)26(16-22)32(41)42/h3-16H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid?
4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid has a molecular weight of 566.52 g/mol, XLogP of 4.73, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid is sourced from PubChem (CID 54555161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).