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

C28H18O4 — CID 87873083

IUPAC2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid
SMILESC#Cc1ccc(-c2ccccc2)c(-c2c(C(=O)O)cccc2-c2ccccc2)c1C(=O)O
InChIInChI=1S/C28H18O4/c1-2-18-16-17-22(20-12-7-4-8-13-20)26(24(18)28(31)32)25-21(19-10-5-3-6-11-19)14-9-15-23(25)27(29)30/h1,3-17H,(H,29,30)(H,31,32)
InChIKeyXMRFMVZPNUBIIN-UHFFFAOYSA-N
MW418.45 g/mol
LogP6.07
Rot. Bonds5

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

2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid (PubChem CID 87873083) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid
PubChem CID87873083
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid
SMILESC#Cc1ccc(-c2ccccc2)c(-c2c(C(=O)O)cccc2-c2ccccc2)c1C(=O)O
InChIInChI=1S/C28H18O4/c1-2-18-16-17-22(20-12-7-4-8-13-20)26(24(18)28(31)32)25-21(19-10-5-3-6-11-19)14-9-15-23(25)27(29)30/h1,3-17H,(H,29,30)(H,31,32)
InChIKeyXMRFMVZPNUBIIN-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

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Bms-181156
CID 445576
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2-Anthraquinonecarboxylic acid
CID 67030
(1,1'-Biphenyl)-4,4'-dicarboxylic acid
CID 13084
AC55649
CID 1714884

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid?
The IUPAC name of 2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid (CID 87873083) is 2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid.
What is the SMILES notation for 2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid?
The canonical SMILES for 2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid is C#Cc1ccc(-c2ccccc2)c(-c2c(C(=O)O)cccc2-c2ccccc2)c1C(=O)O.
What is the InChIKey of 2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid?
The InChIKey is XMRFMVZPNUBIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4/c1-2-18-16-17-22(20-12-7-4-8-13-20)26(24(18)28(31)32)25-21(19-10-5-3-6-11-19)14-9-15-23(25)27(29)30/h1,3-17H,(H,29,30)(H,31,32).
What are the key properties of 2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid?
2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-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 2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid is sourced from PubChem (CID 87873083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).