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

C21H22N2O3 — CID 2493791

IUPAC(Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\c2ccc(OC)c(O)c2)cc1
InChIInChI=1S/C21H22N2O3/c1-3-4-5-15-6-9-18(10-7-15)23-21(25)17(14-22)12-16-8-11-20(26-2)19(24)13-16/h6-13,24H,3-5H2,1-2H3,(H,23,25)/b17-12-
InChIKeyYMSBPGLREMMWTR-ATVHPVEESA-N
MW350.42 g/mol
LogP4.29
Rot. Bonds7

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

(Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide (PubChem CID 2493791) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
PubChem CID2493791
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\c2ccc(OC)c(O)c2)cc1
InChIInChI=1S/C21H22N2O3/c1-3-4-5-15-6-9-18(10-7-15)23-21(25)17(14-22)12-16-8-11-20(26-2)19(24)13-16/h6-13,24H,3-5H2,1-2H3,(H,23,25)/b17-12-
InChIKeyYMSBPGLREMMWTR-ATVHPVEESA-N
XLogP4.29
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-butylphenyl)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 7967255
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 16553449
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108828035
4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide
CID 76860112
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124644742
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2344110
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 875169
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21209303
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 696275

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide (CID 2493791) is (Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide is CCCCc1ccc(NC(=O)/C(C#N)=C\c2ccc(OC)c(O)c2)cc1.
What is the InChIKey of (Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The InChIKey is YMSBPGLREMMWTR-ATVHPVEESA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-4-5-15-6-9-18(10-7-15)23-21(25)17(14-22)12-16-8-11-20(26-2)19(24)13-16/h6-13,24H,3-5H2,1-2H3,(H,23,25)/b17-12-.
What are the key properties of (Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
(Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2493791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).