2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C24H27N3O — CID 102475239

IUPAC2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(N3CCCC3CO)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C24H27N3O/c1-24(2)13-19(12-20(14-24)21(15-25)16-26)6-5-18-7-9-22(10-8-18)27-11-3-4-23(27)17-28/h5-10,12,23,28H,3-4,11,13-14,17H2,1-2H3/b6-5+
InChIKeyFZNRTJXMOOCOIL-AATRIKPKSA-N
MW373.50 g/mol
LogP4.75
Rot. Bonds4

About 2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 102475239) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID102475239
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(N3CCCC3CO)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C24H27N3O/c1-24(2)13-19(12-20(14-24)21(15-25)16-26)6-5-18-7-9-22(10-8-18)27-11-3-4-23(27)17-28/h5-10,12,23,28H,3-4,11,13-14,17H2,1-2H3/b6-5+
InChIKeyFZNRTJXMOOCOIL-AATRIKPKSA-N
XLogP4.75
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 102475239) is 2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(/C=C/c2ccc(N3CCCC3CO)cc2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is FZNRTJXMOOCOIL-AATRIKPKSA-N. The full InChI is InChI=1S/C24H27N3O/c1-24(2)13-19(12-20(14-24)21(15-25)16-26)6-5-18-7-9-22(10-8-18)27-11-3-4-23(27)17-28/h5-10,12,23,28H,3-4,11,13-14,17H2,1-2H3/b6-5+.
What are the key properties of 2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 373.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 102475239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).