3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide

C19H17ClN2O2 — CID 4245723

IUPAC3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2cc(C)ccc2C)cc1Cl
InChIInChI=1S/C19H17ClN2O2/c1-12-4-5-13(2)17(8-12)22-19(23)15(11-21)9-14-6-7-18(24-3)16(20)10-14/h4-10H,1-3H3,(H,22,23)
InChIKeyHYSOOEQEKCCYIQ-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.51
Rot. Bonds4

About 3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide

3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide (PubChem CID 4245723) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
PubChem CID4245723
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2cc(C)ccc2C)cc1Cl
InChIInChI=1S/C19H17ClN2O2/c1-12-4-5-13(2)17(8-12)22-19(23)15(11-21)9-14-6-7-18(24-3)16(20)10-14/h4-10H,1-3H3,(H,22,23)
InChIKeyHYSOOEQEKCCYIQ-UHFFFAOYSA-N
XLogP4.51
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 5057045
2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1494362
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 2716628
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582706
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92896782
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate
CID 2261855
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126012821
(E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 94846074
3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 4255159
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2420204
(E)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126272417

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide (CID 4245723) is 3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide is COc1ccc(C=C(C#N)C(=O)Nc2cc(C)ccc2C)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?
The InChIKey is HYSOOEQEKCCYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-12-4-5-13(2)17(8-12)22-19(23)15(11-21)9-14-6-7-18(24-3)16(20)10-14/h4-10H,1-3H3,(H,22,23).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide has a molecular weight of 340.81 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 4245723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).