(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide

C18H16ClN3O3 — CID 108843205

IUPAC(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(O)cc2C)cc1Cl
InChIInChI=1S/C18H16ClN3O3/c1-11-7-14(23)4-5-16(11)22-18(24)12(9-20)10-21-13-3-6-17(25-2)15(19)8-13/h3-8,10,21,23H,1-2H3,(H,22,24)/b12-10-
InChIKeyOMIYBQFHXKWZHE-BENRWUELSA-N
MW357.80 g/mol
LogP3.82
Rot. Bonds5

About (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide

(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide (PubChem CID 108843205) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
PubChem CID108843205
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(O)cc2C)cc1Cl
InChIInChI=1S/C18H16ClN3O3/c1-11-7-14(23)4-5-16(11)22-18(24)12(9-20)10-21-13-3-6-17(25-2)15(19)8-13/h3-8,10,21,23H,1-2H3,(H,22,24)/b12-10-
InChIKeyOMIYBQFHXKWZHE-BENRWUELSA-N
XLogP3.82
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide
CID 108825817
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-methylanilino)prop-2-enamide
CID 108815017
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858158
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859945
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108827638
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822788
(Z)-3-(4-anilinoanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843368
methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
CID 19629030
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108824251
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide (CID 108843205) is (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide is COc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(O)cc2C)cc1Cl.
What is the InChIKey of (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The InChIKey is OMIYBQFHXKWZHE-BENRWUELSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-11-7-14(23)4-5-16(11)22-18(24)12(9-20)10-21-13-3-6-17(25-2)15(19)8-13/h3-8,10,21,23H,1-2H3,(H,22,24)/b12-10-.
What are the key properties of (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide has a molecular weight of 357.80 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108843205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).