ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate

C17H16FNO2 — CID 102036367

IUPACethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C17H16FNO2/c1-2-21-17(20)12-16(13-6-4-3-5-7-13)19-15-10-8-14(18)9-11-15/h3-12,19H,2H2,1H3/b16-12-
InChIKeyQFJKHHIKZXANAF-VBKFSLOCSA-N
MW285.32 g/mol
LogP3.84
Rot. Bonds5

About ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate

ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate (PubChem CID 102036367) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate
PubChem CID102036367
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Nameethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C17H16FNO2/c1-2-21-17(20)12-16(13-6-4-3-5-7-13)19-15-10-8-14(18)9-11-15/h3-12,19H,2H2,1H3/b16-12-
InChIKeyQFJKHHIKZXANAF-VBKFSLOCSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate 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 ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate (CID 102036367) is ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate is CCOC(=O)/C=C(\Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate?
The InChIKey is QFJKHHIKZXANAF-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-2-21-17(20)12-16(13-6-4-3-5-7-13)19-15-10-8-14(18)9-11-15/h3-12,19H,2H2,1H3/b16-12-.
What are the key properties of ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate?
ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate has a molecular weight of 285.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate is sourced from PubChem (CID 102036367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).