cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile

C30H36N2O3 — CID 160949660

IUPACcyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)=C2CCCCC2)cc1.COc1ccc(CC#N)cc1.O=C1CCCCC1
InChIInChI=1S/C15H17NO.C9H9NO.C6H10O/c1-17-14-9-7-13(8-10-14)15(11-16)12-5-3-2-4-6-12;1-11-9-4-2-8(3-5-9)6-7-10;7-6-4-2-1-3-5-6/h7-10H,2-6H2,1H3;2-5H,6H2,1H3;1-5H2
InChIKeySVOULXWNSTVRNM-UHFFFAOYSA-N
MW472.63 g/mol
LogP7.22
Rot. Bonds4

About cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile

cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile (PubChem CID 160949660) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Namecyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile
PubChem CID160949660
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Namecyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)=C2CCCCC2)cc1.COc1ccc(CC#N)cc1.O=C1CCCCC1
InChIInChI=1S/C15H17NO.C9H9NO.C6H10O/c1-17-14-9-7-13(8-10-14)15(11-16)12-5-3-2-4-6-12;1-11-9-4-2-8(3-5-9)6-7-10;7-6-4-2-1-3-5-6/h7-10H,2-6H2,1H3;2-5H,6H2,1H3;1-5H2
InChIKeySVOULXWNSTVRNM-UHFFFAOYSA-N
XLogP7.22
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile (CID 160949660) is cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)=C2CCCCC2)cc1.COc1ccc(CC#N)cc1.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile?
The InChIKey is SVOULXWNSTVRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO.C9H9NO.C6H10O/c1-17-14-9-7-13(8-10-14)15(11-16)12-5-3-2-4-6-12;1-11-9-4-2-8(3-5-9)6-7-10;7-6-4-2-1-3-5-6/h7-10H,2-6H2,1H3;2-5H,6H2,1H3;1-5H2.
What are the key properties of cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile?
cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile has a molecular weight of 472.63 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 160949660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).