ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate

C21H17ClN2O4 — CID 39849905

IUPACethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2c1=O
InChIInChI=1S/C21H17ClN2O4/c1-2-28-21(27)17-12-23-18-9-8-15(11-16(18)20(17)26)24-19(25)10-5-13-3-6-14(22)7-4-13/h3-12H,2H2,1H3,(H,23,26)(H,24,25)/b10-5+
InChIKeyIHJGOERAELMODJ-BJMVGYQFSA-N
MW396.83 g/mol
LogP4.01
Rot. Bonds5

About ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate

ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 39849905) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID39849905
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Nameethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2c1=O
InChIInChI=1S/C21H17ClN2O4/c1-2-28-21(27)17-12-23-18-9-8-15(11-16(18)20(17)26)24-19(25)10-5-13-3-6-14(22)7-4-13/h3-12H,2H2,1H3,(H,23,26)(H,24,25)/b10-5+
InChIKeyIHJGOERAELMODJ-BJMVGYQFSA-N
XLogP4.01
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[(6-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39850158
ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate
CID 39851612
ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate
CID 162518104
ethyl 6-[(2-methoxybenzoyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39849933
(E)-3-(4-chlorophenyl)-N-(3,4-diethoxyphenyl)prop-2-enamide
CID 7924174
(E)-N-(3-amino-4-ethylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 28867707
ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate
CID 72613261
ethyl 7-chloro-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 1069432
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284659
ethyl 4-oxo-6-[(2-phenylquinoline-4-carbonyl)amino]-1H-quinoline-3-carboxylate
CID 39850128

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate (CID 39849905) is ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2c1=O.
What is the InChIKey of ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is IHJGOERAELMODJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c1-2-28-21(27)17-12-23-18-9-8-15(11-16(18)20(17)26)24-19(25)10-5-13-3-6-14(22)7-4-13/h3-12H,2H2,1H3,(H,23,26)(H,24,25)/b10-5+.
What are the key properties of ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 396.83 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 39849905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).