(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide

C17H14FN3O2 — CID 7708098

IUPAC(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
SMILESCc1ccc(O)c(N/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C17H14FN3O2/c1-11-2-7-16(22)15(8-11)20-10-12(9-19)17(23)21-14-5-3-13(18)4-6-14/h2-8,10,20,22H,1H3,(H,21,23)/b12-10-
InChIKeyMOMPWUTWFVYIAP-BENRWUELSA-N
MW311.32 g/mol
LogP3.30
Rot. Bonds4

About (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide

(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide (PubChem CID 7708098) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
PubChem CID7708098
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
SMILESCc1ccc(O)c(N/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C17H14FN3O2/c1-11-2-7-16(22)15(8-11)20-10-12(9-19)17(23)21-14-5-3-13(18)4-6-14/h2-8,10,20,22H,1H3,(H,21,23)/b12-10-
InChIKeyMOMPWUTWFVYIAP-BENRWUELSA-N
XLogP3.30
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.30
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)-N-(4-aminophenyl)-2-cyano-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108818080
(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide
CID 108853029
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108859538
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108857505
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108826655
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858598
(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817414
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857852
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108855756
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108850428

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide (CID 7708098) is (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide is Cc1ccc(O)c(N/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide?
The InChIKey is MOMPWUTWFVYIAP-BENRWUELSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-11-2-7-16(22)15(8-11)20-10-12(9-19)17(23)21-14-5-3-13(18)4-6-14/h2-8,10,20,22H,1H3,(H,21,23)/b12-10-.
What are the key properties of (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide?
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide has a molecular weight of 311.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide is sourced from PubChem (CID 7708098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).