3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid

C22H19NO3 — CID 87093868

IUPAC3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid
SMILESO=Cc1ccccc1Nc1c(CCC(=O)O)cccc1-c1ccccc1
InChIInChI=1S/C22H19NO3/c24-15-18-9-4-5-12-20(18)23-22-17(13-14-21(25)26)10-6-11-19(22)16-7-2-1-3-8-16/h1-12,15,23H,13-14H2,(H,25,26)
InChIKeyLIGWSZQVBZGIGH-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.93
Rot. Bonds7

About 3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid

3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid (PubChem CID 87093868) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid
PubChem CID87093868
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid
SMILESO=Cc1ccccc1Nc1c(CCC(=O)O)cccc1-c1ccccc1
InChIInChI=1S/C22H19NO3/c24-15-18-9-4-5-12-20(18)23-22-17(13-14-21(25)26)10-6-11-19(22)16-7-2-1-3-8-16/h1-12,15,23H,13-14H2,(H,25,26)
InChIKeyLIGWSZQVBZGIGH-UHFFFAOYSA-N
XLogP4.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid?
The IUPAC name of 3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid (CID 87093868) is 3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid?
The canonical SMILES for 3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid is O=Cc1ccccc1Nc1c(CCC(=O)O)cccc1-c1ccccc1.
What is the InChIKey of 3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid?
The InChIKey is LIGWSZQVBZGIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c24-15-18-9-4-5-12-20(18)23-22-17(13-14-21(25)26)10-6-11-19(22)16-7-2-1-3-8-16/h1-12,15,23H,13-14H2,(H,25,26).
What are the key properties of 3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid?
3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-formylanilino)-3-phenylphenyl]propanoic acid is sourced from PubChem (CID 87093868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).