ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate

C19H18ClNO3 — CID 39346920

IUPACethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(N/C(C)=C/C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H18ClNO3/c1-3-24-19(23)15-5-4-6-17(12-15)21-13(2)11-18(22)14-7-9-16(20)10-8-14/h4-12,21H,3H2,1-2H3/b13-11+
InChIKeyLYCPKUBWHLCWMD-ACCUITESSA-N
MW343.81 g/mol
LogP4.72
Rot. Bonds6

About ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate

ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate (PubChem CID 39346920) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate
PubChem CID39346920
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Nameethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(N/C(C)=C/C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H18ClNO3/c1-3-24-19(23)15-5-4-6-17(12-15)21-13(2)11-18(22)14-7-9-16(20)10-8-14/h4-12,21H,3H2,1-2H3/b13-11+
InChIKeyLYCPKUBWHLCWMD-ACCUITESSA-N
XLogP4.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate with MolForge

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Related Compounds

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ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
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ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate
CID 99954695
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
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CID 39346765

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate (CID 39346920) is ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate is CCOC(=O)c1cccc(N/C(C)=C/C(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate?
The InChIKey is LYCPKUBWHLCWMD-ACCUITESSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-3-24-19(23)15-5-4-6-17(12-15)21-13(2)11-18(22)14-7-9-16(20)10-8-14/h4-12,21H,3H2,1-2H3/b13-11+.
What are the key properties of ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate?
ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate has a molecular weight of 343.81 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate is sourced from PubChem (CID 39346920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).