(benzhydrylideneamino) 3-(3-fluorophenyl)propanoate

C22H18FNO2 — CID 170342465

IUPAC(benzhydrylideneamino) 3-(3-fluorophenyl)propanoate
SMILESO=C(CCc1cccc(F)c1)ON=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18FNO2/c23-20-13-7-8-17(16-20)14-15-21(25)26-24-22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-13,16H,14-15H2
InChIKeyGWHQGPVFRGJBKV-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.75
Rot. Bonds6

About (benzhydrylideneamino) 3-(3-fluorophenyl)propanoate

(benzhydrylideneamino) 3-(3-fluorophenyl)propanoate (PubChem CID 170342465) has the molecular formula C22H18FNO2 and a molecular weight of 347.39 g/mol. Its IUPAC name is (benzhydrylideneamino) 3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Name(benzhydrylideneamino) 3-(3-fluorophenyl)propanoate
PubChem CID170342465
Molecular FormulaC22H18FNO2
Molecular Weight347.39 g/mol
Exact Mass347.13
IUPAC Name(benzhydrylideneamino) 3-(3-fluorophenyl)propanoate
SMILESO=C(CCc1cccc(F)c1)ON=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18FNO2/c23-20-13-7-8-17(16-20)14-15-21(25)26-24-22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-13,16H,14-15H2
InChIKeyGWHQGPVFRGJBKV-UHFFFAOYSA-N
XLogP4.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (benzhydrylideneamino) 3-(3-fluorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (benzhydrylideneamino) 3-(3-fluorophenyl)propanoate?
The IUPAC name of (benzhydrylideneamino) 3-(3-fluorophenyl)propanoate (CID 170342465) is (benzhydrylideneamino) 3-(3-fluorophenyl)propanoate.
What is the SMILES notation for (benzhydrylideneamino) 3-(3-fluorophenyl)propanoate?
The canonical SMILES for (benzhydrylideneamino) 3-(3-fluorophenyl)propanoate is O=C(CCc1cccc(F)c1)ON=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (benzhydrylideneamino) 3-(3-fluorophenyl)propanoate?
The InChIKey is GWHQGPVFRGJBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO2/c23-20-13-7-8-17(16-20)14-15-21(25)26-24-22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-13,16H,14-15H2.
What are the key properties of (benzhydrylideneamino) 3-(3-fluorophenyl)propanoate?
(benzhydrylideneamino) 3-(3-fluorophenyl)propanoate has a molecular weight of 347.39 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (benzhydrylideneamino) 3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 170342465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).