3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid

C22H14O8 — CID 54120175

IUPAC3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
SMILESO=C(O)c1ccc(-c2c(-c3ccccc3)ccc(C(=O)O)c2C(=O)O)cc1C(=O)O
InChIInChI=1S/C22H14O8/c23-19(24)14-7-6-12(10-16(14)21(27)28)17-13(11-4-2-1-3-5-11)8-9-15(20(25)26)18(17)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyNNCXGNPBDXRRCL-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.81
Rot. Bonds6

About 3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid

3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid (PubChem CID 54120175) has the molecular formula C22H14O8 and a molecular weight of 406.35 g/mol. Its IUPAC name is 3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid.

Molecular Properties

Compound Name3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
PubChem CID54120175
Molecular FormulaC22H14O8
Molecular Weight406.35 g/mol
Exact Mass406.07
IUPAC Name3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
SMILESO=C(O)c1ccc(-c2c(-c3ccccc3)ccc(C(=O)O)c2C(=O)O)cc1C(=O)O
InChIInChI=1S/C22H14O8/c23-19(24)14-7-6-12(10-16(14)21(27)28)17-13(11-4-2-1-3-5-11)8-9-15(20(25)26)18(17)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyNNCXGNPBDXRRCL-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-(3,4-dicarboxyphenyl)phenyl]phthalic acid
CID 19890142
diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid
CID 159584086
4,5-diphenylbenzene-1,2,3-tricarboxylic acid
CID 91377985
4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid
CID 150972668
4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid
CID 69217251
2-methyl-3,4-diphenylbenzoic acid
CID 118554966
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891
3-phenylphthalic acid;dihydrobromide
CID 67683459
4-(2-fluorophenyl)phthalic acid
CID 71119653
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
2,5-dichloro-3-phenylbenzoic acid
CID 70699464
4-chloro-2-phenylbenzoic acid
CID 11424784

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid?
The IUPAC name of 3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid (CID 54120175) is 3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid.
What is the SMILES notation for 3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid?
The canonical SMILES for 3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid is O=C(O)c1ccc(-c2c(-c3ccccc3)ccc(C(=O)O)c2C(=O)O)cc1C(=O)O.
What is the InChIKey of 3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid?
The InChIKey is NNCXGNPBDXRRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O8/c23-19(24)14-7-6-12(10-16(14)21(27)28)17-13(11-4-2-1-3-5-11)8-9-15(20(25)26)18(17)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid?
3-(3,4-dicarboxyphenyl)-4-phenylphthalic 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 3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid is sourced from PubChem (CID 54120175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).