2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile

C17H22ClNO — CID 43292922

IUPAC2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile
SMILESCCc1cc(OC2CC(CC)CCC2C#N)ccc1Cl
InChIInChI=1S/C17H22ClNO/c1-3-12-5-6-14(11-19)17(9-12)20-15-7-8-16(18)13(4-2)10-15/h7-8,10,12,14,17H,3-6,9H2,1-2H3
InChIKeySRWUHHSWPKRWBB-UHFFFAOYSA-N
MW291.82 g/mol
LogP5.00
Rot. Bonds4

About 2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile

2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile (PubChem CID 43292922) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile
PubChem CID43292922
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile
SMILESCCc1cc(OC2CC(CC)CCC2C#N)ccc1Cl
InChIInChI=1S/C17H22ClNO/c1-3-12-5-6-14(11-19)17(9-12)20-15-7-8-16(18)13(4-2)10-15/h7-8,10,12,14,17H,3-6,9H2,1-2H3
InChIKeySRWUHHSWPKRWBB-UHFFFAOYSA-N
XLogP5.00
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile (CID 43292922) is 2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile is CCc1cc(OC2CC(CC)CCC2C#N)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is SRWUHHSWPKRWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c1-3-12-5-6-14(11-19)17(9-12)20-15-7-8-16(18)13(4-2)10-15/h7-8,10,12,14,17H,3-6,9H2,1-2H3.
What are the key properties of 2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile?
2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 291.82 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43292922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).