methyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate

C17H16FNO2 — CID 6422363

IUPACmethyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(C/N=C/c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO2/c1-21-17(20)16(14-7-9-15(18)10-8-14)12-19-11-13-5-3-2-4-6-13/h2-11,16H,12H2,1H3/b19-11+
InChIKeyTZRIJZLZGQWQBI-YBFXNURJSA-N
MW285.32 g/mol
LogP3.20
Rot. Bonds5

About methyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate

methyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate (PubChem CID 6422363) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate
PubChem CID6422363
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Namemethyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(C/N=C/c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO2/c1-21-17(20)16(14-7-9-15(18)10-8-14)12-19-11-13-5-3-2-4-6-13/h2-11,16H,12H2,1H3/b19-11+
InChIKeyTZRIJZLZGQWQBI-YBFXNURJSA-N
XLogP3.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(benzylideneamino)-2-(4-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

Related Compounds

methyl 2-benzyl-3-[(Z)-benzylidene(oxido)amino]propanoate
CID 44339460
methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate
CID 118714913
Methyl 2-phenyl-2-[(phenylmethylene)amino]acetate
CID 3714052
Methyl (s)-2-[(2-fluoro-2,2-diphenylethylidene)-amino]-3-phenylpropanoate
CID 129750126
Tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate
CID 154710810
(5R)-5-(4-fluorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazin-6-one
CID 154714116
(5S)-5-(4-fluorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazin-6-one
CID 154714117
Methyl 3-((diphenylmethylene)amino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
CID 164888057
Methyl 3-((diphenylmethylene)amino)-4-(2,4,5-trifluorophenyl)butanoate
CID 164888169
Methyl 2-(benzylideneamino)-3-phenylpropanoate
CID 10858458
Methyl 2-(benzylideneamino)-2-phenylpropanoate
CID 381757
Methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 12940310

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate (CID 6422363) is methyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate is COC(=O)C(C/N=C/c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate?
The InChIKey is TZRIJZLZGQWQBI-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-21-17(20)16(14-7-9-15(18)10-8-14)12-19-11-13-5-3-2-4-6-13/h2-11,16H,12H2,1H3/b19-11+.
What are the key properties of methyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate?
methyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate has a molecular weight of 285.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylideneamino)-2-(4-fluorophenyl)propanoate is sourced from PubChem (CID 6422363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).