(Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide

C21H22N2O3 — CID 110186748

IUPAC(Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C(O)=C(\C#N)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)14-9-11-15(12-10-14)23-20(25)17(13-22)19(24)16-7-5-6-8-18(16)26-4/h5-12,24H,1-4H3,(H,23,25)/b19-17-
InChIKeyCJNZPEKTUYQWDK-ZPHPHTNESA-N
MW350.42 g/mol
LogP4.42
Rot. Bonds4

About (Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide

(Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 110186748) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID110186748
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C(O)=C(\C#N)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)14-9-11-15(12-10-14)23-20(25)17(13-22)19(24)16-7-5-6-8-18(16)26-4/h5-12,24H,1-4H3,(H,23,25)/b19-17-
InChIKeyCJNZPEKTUYQWDK-ZPHPHTNESA-N
XLogP4.42
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67839956
4-tert-butyl-N-[4-[[(2-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 4980574
(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide
CID 162357362
(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640
(E)-3-anilino-2-cyano-3-[(E)-1,3-dianilino-2-cyano-3-oxoprop-1-enyl]sulfanyl-N-phenylprop-2-enamide
CID 24805692
N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide
CID 43315681
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide
CID 67879756
(Z)-2-cyano-N-[4-(1-cycloprop-2-en-1-yl-1-fluoroethyl)phenyl]-3-hydroxybut-2-enamide
CID 163635628
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide (CID 110186748) is (Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C(O)=C(\C#N)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is CJNZPEKTUYQWDK-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2,3)14-9-11-15(12-10-14)23-20(25)17(13-22)19(24)16-7-5-6-8-18(16)26-4/h5-12,24H,1-4H3,(H,23,25)/b19-17-.
What are the key properties of (Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide?
(Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 110186748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).