4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid

C22H14O8 — CID 19890142

IUPAC4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
SMILESO=C(O)c1ccc(-c2ccccc2-c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C22H14O8/c23-19(24)15-7-5-11(9-17(15)21(27)28)13-3-1-2-4-14(13)12-6-8-16(20(25)26)18(10-12)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyZPUFMXDJOAWORX-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.81
Rot. Bonds6

About 4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid

4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid (PubChem CID 19890142) has the molecular formula C22H14O8 and a molecular weight of 406.35 g/mol. Its IUPAC name is 4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid.

Molecular Properties

Compound Name4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
PubChem CID19890142
Molecular FormulaC22H14O8
Molecular Weight406.35 g/mol
Exact Mass406.07
IUPAC Name4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
SMILESO=C(O)c1ccc(-c2ccccc2-c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C22H14O8/c23-19(24)15-7-5-11(9-17(15)21(27)28)13-3-1-2-4-14(13)12-6-8-16(20(25)26)18(10-12)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyZPUFMXDJOAWORX-UHFFFAOYSA-N
XLogP3.81
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-fluorophenyl)phthalic acid
CID 71119653
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
4-(9H-fluoren-1-yl)phthalic acid;molecular hydrogen
CID 175028589
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891
3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
CID 54120175
2-chloro-5-[2-(hydroxymethyl)phenyl]benzoic acid
CID 53225323
2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 154122846
2-chloro-5-(4-chloronaphthalen-1-yl)benzoic acid
CID 79592153
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
4-(2-carboxyphenyl)-2-(4-carboxyphenyl)benzoic acid
CID 102275934
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
2-[3-benzoyl-4-(2-oxo-2-phenylacetyl)phenyl]benzoic acid
CID 118469532

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid?
The IUPAC name of 4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid (CID 19890142) is 4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid.
What is the SMILES notation for 4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid?
The canonical SMILES for 4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid is O=C(O)c1ccc(-c2ccccc2-c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid?
The InChIKey is ZPUFMXDJOAWORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O8/c23-19(24)15-7-5-11(9-17(15)21(27)28)13-3-1-2-4-14(13)12-6-8-16(20(25)26)18(10-12)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid?
4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid has a molecular weight of 406.35 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid is sourced from PubChem (CID 19890142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).