(Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile

C21H21NO2 — CID 954941

IUPAC(Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESC=CCc1cc(/C=C(\C#N)c2ccc(C)cc2)cc(OCC)c1O
InChIInChI=1S/C21H21NO2/c1-4-6-18-11-16(13-20(21(18)23)24-5-2)12-19(14-22)17-9-7-15(3)8-10-17/h4,7-13,23H,1,5-6H2,2-3H3/b19-12+
InChIKeyMLHNULCAHILCGR-XDHOZWIPSA-N
MW319.40 g/mol
LogP4.89
Rot. Bonds6

About (Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile

(Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 954941) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID954941
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESC=CCc1cc(/C=C(\C#N)c2ccc(C)cc2)cc(OCC)c1O
InChIInChI=1S/C21H21NO2/c1-4-6-18-11-16(13-20(21(18)23)24-5-2)12-19(14-22)17-9-7-15(3)8-10-17/h4,7-13,23H,1,5-6H2,2-3H3/b19-12+
InChIKeyMLHNULCAHILCGR-XDHOZWIPSA-N
XLogP4.89
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375275
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375266
(E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396184
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
CID 126078579
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652283
4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126069956
(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 135993638
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21234562
2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 3943808

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile (CID 954941) is (Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile is C=CCc1cc(/C=C(\C#N)c2ccc(C)cc2)cc(OCC)c1O.
What is the InChIKey of (Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is MLHNULCAHILCGR-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H21NO2/c1-4-6-18-11-16(13-20(21(18)23)24-5-2)12-19(14-22)17-9-7-15(3)8-10-17/h4,7-13,23H,1,5-6H2,2-3H3/b19-12+.
What are the key properties of (Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 319.40 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 954941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).