ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate

C19H16FN3O3 — CID 108823977

IUPACethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H16FN3O3/c1-2-26-19(25)13-3-7-17(8-4-13)23-18(24)14(11-21)12-22-16-9-5-15(20)6-10-16/h3-10,12,22H,2H2,1H3,(H,23,24)/b14-12-
InChIKeyNIFWXEJQVOMESN-OWBHPGMISA-N
MW353.35 g/mol
LogP3.46
Rot. Bonds6

About ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate (PubChem CID 108823977) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
PubChem CID108823977
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H16FN3O3/c1-2-26-19(25)13-3-7-17(8-4-13)23-18(24)14(11-21)12-22-16-9-5-15(20)6-10-16/h3-10,12,22H,2H2,1H3,(H,23,24)/b14-12-
InChIKeyNIFWXEJQVOMESN-OWBHPGMISA-N
XLogP3.46
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate 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

ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108827256
ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108824230
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
ethyl 4-[[(Z)-3-(3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824000
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
CID 108824091
ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate
CID 108820173
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
ethyl 4-[[(Z)-2-cyano-3-(2-hydroxypropylamino)prop-2-enoyl]amino]benzoate
CID 108824034
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enoyl]amino]benzoate
CID 108824057
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate
CID 108824172

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate (CID 108823977) is ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate?
The InChIKey is NIFWXEJQVOMESN-OWBHPGMISA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-2-26-19(25)13-3-7-17(8-4-13)23-18(24)14(11-21)12-22-16-9-5-15(20)6-10-16/h3-10,12,22H,2H2,1H3,(H,23,24)/b14-12-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate?
ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate has a molecular weight of 353.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108823977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).