6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid

C28H18O4 — CID 87430970

IUPAC6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid
SMILESC#Cc1ccc(-c2cccc(-c3ccccc3)c2C(=O)O)c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C28H18O4/c1-2-18-16-17-23(26(28(31)32)24(18)20-12-7-4-8-13-20)22-15-9-14-21(25(22)27(29)30)19-10-5-3-6-11-19/h1,3-17H,(H,29,30)(H,31,32)
InChIKeyAXBAHPKEKOTAMX-UHFFFAOYSA-N
MW418.45 g/mol
LogP6.07
Rot. Bonds5

About 6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid

6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid (PubChem CID 87430970) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid.

Molecular Properties

Compound Name6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid
PubChem CID87430970
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid
SMILESC#Cc1ccc(-c2cccc(-c3ccccc3)c2C(=O)O)c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C28H18O4/c1-2-18-16-17-23(26(28(31)32)24(18)20-12-7-4-8-13-20)22-15-9-14-21(25(22)27(29)30)19-10-5-3-6-11-19/h1,3-17H,(H,29,30)(H,31,32)
InChIKeyAXBAHPKEKOTAMX-UHFFFAOYSA-N
XLogP6.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid
CID 87873083
3-phenylphthalic acid;dihydrobromide
CID 67683459
3-ethynyl-2-phenylbenzonitrile
CID 174660644
3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid
CID 175738927
4-cyano-3-phenylphthalic acid
CID 151383359
3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid
CID 54084972
1-ethynyl-5-phenylnaphthalene
CID 162499401
1-chloro-3-ethynyl-2-phenylbenzene
CID 175239216
3-phenyl-2-sulfanylcarbonylbenzoic acid
CID 88677221
2-formyl-6-phenylbenzoic acid
CID 18003803
2-benzoyl-6-phenylbenzoic acid
CID 174388121
4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid
CID 22165122

Frequently Asked Questions

What is the IUPAC name of 6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid?
The IUPAC name of 6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid (CID 87430970) is 6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid.
What is the SMILES notation for 6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid?
The canonical SMILES for 6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid is C#Cc1ccc(-c2cccc(-c3ccccc3)c2C(=O)O)c(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid?
The InChIKey is AXBAHPKEKOTAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4/c1-2-18-16-17-23(26(28(31)32)24(18)20-12-7-4-8-13-20)22-15-9-14-21(25(22)27(29)30)19-10-5-3-6-11-19/h1,3-17H,(H,29,30)(H,31,32).
What are the key properties of 6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid?
6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid has a molecular weight of 418.45 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid is sourced from PubChem (CID 87430970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).