(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide

C17H14ClN3O2 — CID 108858598

IUPAC(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2cc(Cl)ccc2O)c1
InChIInChI=1S/C17H14ClN3O2/c1-11-3-2-4-14(7-11)21-17(23)12(9-19)10-20-15-8-13(18)5-6-16(15)22/h2-8,10,20,22H,1H3,(H,21,23)/b12-10-
InChIKeyXKPAWAIDPJTDTR-BENRWUELSA-N
MW327.77 g/mol
LogP3.81
Rot. Bonds4

About (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide

(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 108858598) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
PubChem CID108858598
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2cc(Cl)ccc2O)c1
InChIInChI=1S/C17H14ClN3O2/c1-11-3-2-4-14(7-11)21-17(23)12(9-19)10-20-15-8-13(18)5-6-16(15)22/h2-8,10,20,22H,1H3,(H,21,23)/b12-10-
InChIKeyXKPAWAIDPJTDTR-BENRWUELSA-N
XLogP3.81
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-3-(5-chloro-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858549
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858489
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857852
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-hydroxyanilino)prop-2-enamide
CID 108860407
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 46920697
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816973
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108859538
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849656
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855192
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858758
(Z)-2-cyano-N-(3-methylphenyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108858673
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 108858598) is (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\Nc2cc(Cl)ccc2O)c1.
What is the InChIKey of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is XKPAWAIDPJTDTR-BENRWUELSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-11-3-2-4-14(7-11)21-17(23)12(9-19)10-20-15-8-13(18)5-6-16(15)22/h2-8,10,20,22H,1H3,(H,21,23)/b12-10-.
What are the key properties of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 327.77 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).