ethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate

C19H14ClFN2O3 — CID 139075879

IUPACethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H14ClFN2O3/c1-2-26-19(25)16(11-22)17(12-5-9-15(21)10-6-12)23-18(24)13-3-7-14(20)8-4-13/h3-10H,2H2,1H3,(H,23,24)/b17-16-
InChIKeyJWTRXIGPJUUHLG-MSUUIHNZSA-N
MW372.78 g/mol
LogP3.71
Rot. Bonds5

About ethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate

ethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 139075879) has the molecular formula C19H14ClFN2O3 and a molecular weight of 372.78 g/mol. Its IUPAC name is ethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate
PubChem CID139075879
Molecular FormulaC19H14ClFN2O3
Molecular Weight372.78 g/mol
Exact Mass372.07
IUPAC Nameethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H14ClFN2O3/c1-2-26-19(25)16(11-22)17(12-5-9-15(21)10-6-12)23-18(24)13-3-7-14(20)8-4-13/h3-10H,2H2,1H3,(H,23,24)/b17-16-
InChIKeyJWTRXIGPJUUHLG-MSUUIHNZSA-N
XLogP3.71
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 53.71
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate (CID 139075879) is ethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C(\NC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is JWTRXIGPJUUHLG-MSUUIHNZSA-N. The full InChI is InChI=1S/C19H14ClFN2O3/c1-2-26-19(25)16(11-22)17(12-5-9-15(21)10-6-12)23-18(24)13-3-7-14(20)8-4-13/h3-10H,2H2,1H3,(H,23,24)/b17-16-.
What are the key properties of ethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate?
ethyl (Z)-3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 372.78 g/mol, XLogP of 3.71, 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-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 139075879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).