ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate

C19H13ClF2N2O3 — CID 74766068

IUPACethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClF2N2O3/c1-2-27-19(26)13(10-23)17(11-6-8-12(20)9-7-11)24-18(25)16-14(21)4-3-5-15(16)22/h3-9H,2H2,1H3,(H,24,25)/b17-13-
InChIKeyQZHMMDWDQNIESH-LGMDPLHJSA-N
MW390.77 g/mol
LogP3.85
Rot. Bonds5

About ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate

ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate (PubChem CID 74766068) has the molecular formula C19H13ClF2N2O3 and a molecular weight of 390.77 g/mol. Its IUPAC name is ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate
PubChem CID74766068
Molecular FormulaC19H13ClF2N2O3
Molecular Weight390.77 g/mol
Exact Mass390.06
IUPAC Nameethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClF2N2O3/c1-2-27-19(26)13(10-23)17(11-6-8-12(20)9-7-11)24-18(25)16-14(21)4-3-5-15(16)22/h3-9H,2H2,1H3,(H,24,25)/b17-13-
InChIKeyQZHMMDWDQNIESH-LGMDPLHJSA-N
XLogP3.85
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-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-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate (CID 74766068) is ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C(\NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate?
The InChIKey is QZHMMDWDQNIESH-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H13ClF2N2O3/c1-2-27-19(26)13(10-23)17(11-6-8-12(20)9-7-11)24-18(25)16-14(21)4-3-5-15(16)22/h3-9H,2H2,1H3,(H,24,25)/b17-13-.
What are the key properties of ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate?
ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate has a molecular weight of 390.77 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate is sourced from PubChem (CID 74766068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).