(E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C18H17ClN2O4 — CID 162668374

IUPAC(E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(=O)Nc2cccc(Cl)c2)ccc1O
InChIInChI=1S/C18H17ClN2O4/c1-25-16-9-12(5-7-15(16)22)6-8-17(23)20-11-18(24)21-14-4-2-3-13(19)10-14/h2-10,22H,11H2,1H3,(H,20,23)(H,21,24)/b8-6+
InChIKeyLHCVSCQEUOTHJS-SOFGYWHQSA-N
MW360.80 g/mol
LogP2.82
Rot. Bonds6

About (E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 162668374) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is (E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID162668374
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name(E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(=O)Nc2cccc(Cl)c2)ccc1O
InChIInChI=1S/C18H17ClN2O4/c1-25-16-9-12(5-7-15(16)22)6-8-17(23)20-11-18(24)21-14-4-2-3-13(19)10-14/h2-10,22H,11H2,1H3,(H,20,23)(H,21,24)/b8-6+
InChIKeyLHCVSCQEUOTHJS-SOFGYWHQSA-N
XLogP2.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3-chloro-4-hydroxy-5-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 1322017
N-(3-Chloro-4-methylphenyl)-N'-[2-(4-methoxyphenyl)ethyl]ethanediamide
CID 2201159
N-(3-chlorophenyl)-N'-[2-(4-methoxyphenyl)ethyl]ethanediamide
CID 2218090
N1-(4-chlorophenyl)-N2-(4-methoxyphenethyl)oxalamide
CID 2876208
N'-(3-chloro-4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 7585054
(E)-N-(3-Chloro-phenyl)-3-(3-hydroxy-4-methoxy-phenyl)-acrylamide
CID 45376337
N-(3-chlorophenyl)-N'-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 334737
N-(3-chloro-4-fluorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetamide
CID 2367387
N'-(3-Chloro-4-methylphenyl)-N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}ethanediamide
CID 16013942
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-enamide
CID 24981201
(E)-N-[3-(1-benzylpiperidin-4-yl)propyl]-N-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 145981038
2-[(5Z)-5-(3-hydroxy-4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2269326

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 162668374) is (E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCC(=O)Nc2cccc(Cl)c2)ccc1O.
What is the InChIKey of (E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is LHCVSCQEUOTHJS-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-25-16-9-12(5-7-15(16)22)6-8-17(23)20-11-18(24)21-14-4-2-3-13(19)10-14/h2-10,22H,11H2,1H3,(H,20,23)(H,21,24)/b8-6+.
What are the key properties of (E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 360.80 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 162668374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).