2-(3-formyl-2-phenylbenzoyl)benzoic acid

C21H14O4 — CID 54165069

IUPAC2-(3-formyl-2-phenylbenzoyl)benzoic acid
SMILESO=Cc1cccc(C(=O)c2ccccc2C(=O)O)c1-c1ccccc1
InChIInChI=1S/C21H14O4/c22-13-15-9-6-12-18(19(15)14-7-2-1-3-8-14)20(23)16-10-4-5-11-17(16)21(24)25/h1-13H,(H,24,25)
InChIKeyOEAZEIUJNYDCJI-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.10
Rot. Bonds5

About 2-(3-formyl-2-phenylbenzoyl)benzoic acid

2-(3-formyl-2-phenylbenzoyl)benzoic acid (PubChem CID 54165069) has the molecular formula C21H14O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-(3-formyl-2-phenylbenzoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-formyl-2-phenylbenzoyl)benzoic acid
PubChem CID54165069
Molecular FormulaC21H14O4
Molecular Weight330.34 g/mol
Exact Mass330.09
IUPAC Name2-(3-formyl-2-phenylbenzoyl)benzoic acid
SMILESO=Cc1cccc(C(=O)c2ccccc2C(=O)O)c1-c1ccccc1
InChIInChI=1S/C21H14O4/c22-13-15-9-6-12-18(19(15)14-7-2-1-3-8-14)20(23)16-10-4-5-11-17(16)21(24)25/h1-13H,(H,24,25)
InChIKeyOEAZEIUJNYDCJI-UHFFFAOYSA-N
XLogP4.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-formyl-2-(2-formylphenyl)benzoic acid
CID 87124248
2-formyl-6-phenylbenzoic acid
CID 18003803
2-formylbenzoic acid;methoxymethane
CID 90858085
aluminum tris(2-carboxy-6-formylphenolate)
CID 173060925
2-phenylselenyl benzaldehyde
CID 166637347
3-formyl-2-iodobenzoic acid
CID 71422161
formic acid;phthalic acid
CID 159829564
2-[3-(2-carboxybenzoyl)benzoyl]benzoic acid
CID 153325075
2,3-dibenzoylbenzaldehyde
CID 54496315
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
3-formyloxycarbonyl-2-phenylbenzoic acid
CID 174867155
hydron;phthalic acid
CID 67386665

Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-2-phenylbenzoyl)benzoic acid?
The IUPAC name of 2-(3-formyl-2-phenylbenzoyl)benzoic acid (CID 54165069) is 2-(3-formyl-2-phenylbenzoyl)benzoic acid.
What is the SMILES notation for 2-(3-formyl-2-phenylbenzoyl)benzoic acid?
The canonical SMILES for 2-(3-formyl-2-phenylbenzoyl)benzoic acid is O=Cc1cccc(C(=O)c2ccccc2C(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-(3-formyl-2-phenylbenzoyl)benzoic acid?
The InChIKey is OEAZEIUJNYDCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O4/c22-13-15-9-6-12-18(19(15)14-7-2-1-3-8-14)20(23)16-10-4-5-11-17(16)21(24)25/h1-13H,(H,24,25).
What are the key properties of 2-(3-formyl-2-phenylbenzoyl)benzoic acid?
2-(3-formyl-2-phenylbenzoyl)benzoic acid has a molecular weight of 330.34 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-2-phenylbenzoyl)benzoic acid is sourced from PubChem (CID 54165069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).