(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

C21H22N2O4 — CID 2130612

IUPAC(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2O)cc1OC
InChIInChI=1S/C21H22N2O4/c1-3-4-11-27-19-10-9-15(13-20(19)26-2)12-16(14-22)21(25)23-17-7-5-6-8-18(17)24/h5-10,12-13,24H,3-4,11H2,1-2H3,(H,23,25)/b16-12+
InChIKeyAHEXMWZVQDIPNM-FOWTUZBSSA-N
MW366.42 g/mol
LogP4.13
Rot. Bonds8

About (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (PubChem CID 2130612) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
PubChem CID2130612
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2O)cc1OC
InChIInChI=1S/C21H22N2O4/c1-3-4-11-27-19-10-9-15(13-20(19)26-2)12-16(14-22)21(25)23-17-7-5-6-8-18(17)24/h5-10,12-13,24H,3-4,11H2,1-2H3,(H,23,25)/b16-12+
InChIKeyAHEXMWZVQDIPNM-FOWTUZBSSA-N
XLogP4.13
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 2402235
ethyl 2-[[(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2130624
2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172260
2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4504067
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 2130604
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 4710699
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19174091
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19172833
(E)-N-(2-aminophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24766984
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 6197243

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (CID 2130612) is (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is CCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2O)cc1OC.
What is the InChIKey of (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The InChIKey is AHEXMWZVQDIPNM-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-4-11-27-19-10-9-15(13-20(19)26-2)12-16(14-22)21(25)23-17-7-5-6-8-18(17)24/h5-10,12-13,24H,3-4,11H2,1-2H3,(H,23,25)/b16-12+.
What are the key properties of (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 2130612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).