(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide

C19H18ClN3O4 — CID 26690510

IUPAC(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OC
InChIInChI=1S/C19H18ClN3O4/c1-3-27-16-9-11(8-13(20)18(16)26-2)4-7-17(24)21-12-5-6-14-15(10-12)23-19(25)22-14/h4-10H,3H2,1-2H3,(H,21,24)(H2,22,23,25)/b7-4+
InChIKeyIXFRGIJLRCRTTE-QPJJXVBHSA-N
MW387.82 g/mol
LogP3.57
Rot. Bonds6

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide (PubChem CID 26690510) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
PubChem CID26690510
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OC
InChIInChI=1S/C19H18ClN3O4/c1-3-27-16-9-11(8-13(20)18(16)26-2)4-7-17(24)21-12-5-6-14-15(10-12)23-19(25)22-14/h4-10H,3H2,1-2H3,(H,21,24)(H2,22,23,25)/b7-4+
InChIKeyIXFRGIJLRCRTTE-QPJJXVBHSA-N
XLogP3.57
TPSA96.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.57
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

methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 8764916
(E)-N-(3-acetamidophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 26103186
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341499
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783176
(E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 24657758
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 9260464
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26880303
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 9165711
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 8714301
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 26665899
(E)-N-(3-chloro-4-methoxyphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5449139

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide (CID 26690510) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The InChIKey is IXFRGIJLRCRTTE-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-3-27-16-9-11(8-13(20)18(16)26-2)4-7-17(24)21-12-5-6-14-15(10-12)23-19(25)22-14/h4-10H,3H2,1-2H3,(H,21,24)(H2,22,23,25)/b7-4+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide has a molecular weight of 387.82 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 26690510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).