(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide

C18H15ClN2O4 — CID 9187387

IUPAC(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C/c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C18H15ClN2O4/c1-2-25-16-6-4-3-5-14(16)21-18(24)12(10-20)7-11-8-13(19)17(23)15(22)9-11/h3-9,22-23H,2H2,1H3,(H,21,24)/b12-7+
InChIKeyICMXBPKCPVUGQR-KPKJPENVSA-N
MW358.78 g/mol
LogP3.70
Rot. Bonds5

About (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide

(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide (PubChem CID 9187387) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
PubChem CID9187387
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C/c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C18H15ClN2O4/c1-2-25-16-6-4-3-5-14(16)21-18(24)12(10-20)7-11-8-13(19)17(23)15(22)9-11/h3-9,22-23H,2H2,1H3,(H,21,24)/b12-7+
InChIKeyICMXBPKCPVUGQR-KPKJPENVSA-N
XLogP3.70
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(2-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2424404
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 5042089
(Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 86925058
(Z)-2-cyano-3-(2,4-difluorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 78786001
(Z)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 7333310
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 7967212
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108823764
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 40507556
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 7912048
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103850

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide (CID 9187387) is (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide is CCOc1ccccc1NC(=O)/C(C#N)=C/c1cc(O)c(O)c(Cl)c1.
What is the InChIKey of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The InChIKey is ICMXBPKCPVUGQR-KPKJPENVSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-2-25-16-6-4-3-5-14(16)21-18(24)12(10-20)7-11-8-13(19)17(23)15(22)9-11/h3-9,22-23H,2H2,1H3,(H,21,24)/b12-7+.
What are the key properties of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide has a molecular weight of 358.78 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9187387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).