2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C22H24N2O2 — CID 9032751

IUPAC2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCOc1cc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)ccc1OC
InChIInChI=1S/C22H24N2O2/c1-5-26-21-11-16(8-9-20(21)25-4)6-7-17-10-18(19(14-23)15-24)13-22(2,3)12-17/h6-11H,5,12-13H2,1-4H3/b7-6+
InChIKeyGBZCSVRVELXVPT-VOTSOKGWSA-N
MW348.45 g/mol
LogP5.20
Rot. Bonds5

About 2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 9032751) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID9032751
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCOc1cc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)ccc1OC
InChIInChI=1S/C22H24N2O2/c1-5-26-21-11-16(8-9-20(21)25-4)6-7-17-10-18(19(14-23)15-24)13-22(2,3)12-17/h6-11H,5,12-13H2,1-4H3/b7-6+
InChIKeyGBZCSVRVELXVPT-VOTSOKGWSA-N
XLogP5.20
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
(Z)-N,N-bis(2-cyanoethyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 97435242
3-(3-ethoxy-4-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335593
4-ethenyl-2-ethoxy-1-methoxybenzene
CID 11665489
(NZ)-N-[(3-ethoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 6199793
3-(3-ethoxy-4-methoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603194
3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3457361
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 9032751) is 2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CCOc1cc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)ccc1OC.
What is the InChIKey of 2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is GBZCSVRVELXVPT-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-5-26-21-11-16(8-9-20(21)25-4)6-7-17-10-18(19(14-23)15-24)13-22(2,3)12-17/h6-11H,5,12-13H2,1-4H3/b7-6+.
What are the key properties of 2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 348.45 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 9032751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).