(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide

C18H16ClN3O3 — CID 108825817

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

About (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide

(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide (PubChem CID 108825817) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide
PubChem CID108825817
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(O)cc2C)cc1Cl
InChIInChI=1S/C18H16ClN3O3/c1-11-7-14(23)4-5-16(11)21-10-12(9-20)18(24)22-13-3-6-17(25-2)15(19)8-13/h3-8,10,21,23H,1-2H3,(H,22,24)/b12-10-
InChIKeyAZIDALDGCRDNKY-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)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843205
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-methylanilino)prop-2-enamide
CID 108815017
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858158
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108825772
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,4-dimethylanilino)prop-2-enamide
CID 108821755
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816973
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858262
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
(Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide
CID 108815962
(E)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enamide
CID 7969813

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide (CID 108825817) is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(O)cc2C)cc1Cl.
What is the InChIKey of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide?
The InChIKey is AZIDALDGCRDNKY-BENRWUELSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-11-7-14(23)4-5-16(11)21-10-12(9-20)18(24)22-13-3-6-17(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)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide?
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)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)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide is sourced from PubChem (CID 108825817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).