2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid

C28H22FNO2 — CID 22997499

IUPAC2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(-c2ccc(F)cc2)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22FNO2/c29-25-17-15-22(16-18-25)21-13-11-20(12-14-21)19-26(28(31)32)30-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-18,26H,19H2,(H,31,32)
InChIKeyWKFOGDMQLHUHIA-UHFFFAOYSA-N
MW423.49 g/mol
LogP6.03
Rot. Bonds7

About 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid

2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid (PubChem CID 22997499) has the molecular formula C28H22FNO2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid
PubChem CID22997499
Molecular FormulaC28H22FNO2
Molecular Weight423.49 g/mol
Exact Mass423.16
IUPAC Name2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(-c2ccc(F)cc2)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22FNO2/c29-25-17-15-22(16-18-25)21-13-11-20(12-14-21)19-26(28(31)32)30-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-18,26H,19H2,(H,31,32)
InChIKeyWKFOGDMQLHUHIA-UHFFFAOYSA-N
XLogP6.03
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid (CID 22997499) is 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid is O=C(O)C(Cc1ccc(-c2ccc(F)cc2)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
The InChIKey is WKFOGDMQLHUHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FNO2/c29-25-17-15-22(16-18-25)21-13-11-20(12-14-21)19-26(28(31)32)30-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-18,26H,19H2,(H,31,32).
What are the key properties of 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid has a molecular weight of 423.49 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid is sourced from PubChem (CID 22997499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).