2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile

C18H24ClNO2 — CID 57140261

IUPAC2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile
SMILESCC(C#N)c1ccc(C(CC(O)O)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C18H24ClNO2/c1-12(11-20)14-7-8-15(17(19)9-14)16(10-18(21)22)13-5-3-2-4-6-13/h7-9,12-13,16,18,21-22H,2-6,10H2,1H3
InChIKeyVAQHLAPWUCUKMD-UHFFFAOYSA-N
MW321.85 g/mol
LogP4.33
Rot. Bonds5

About 2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile

2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile (PubChem CID 57140261) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile
PubChem CID57140261
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile
SMILESCC(C#N)c1ccc(C(CC(O)O)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C18H24ClNO2/c1-12(11-20)14-7-8-15(17(19)9-14)16(10-18(21)22)13-5-3-2-4-6-13/h7-9,12-13,16,18,21-22H,2-6,10H2,1H3
InChIKeyVAQHLAPWUCUKMD-UHFFFAOYSA-N
XLogP4.33
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile?
The IUPAC name of 2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile (CID 57140261) is 2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile.
What is the SMILES notation for 2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile?
The canonical SMILES for 2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile is CC(C#N)c1ccc(C(CC(O)O)C2CCCCC2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile?
The InChIKey is VAQHLAPWUCUKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO2/c1-12(11-20)14-7-8-15(17(19)9-14)16(10-18(21)22)13-5-3-2-4-6-13/h7-9,12-13,16,18,21-22H,2-6,10H2,1H3.
What are the key properties of 2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile?
2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile has a molecular weight of 321.85 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(1-cyclohexyl-3,3-dihydroxypropyl)phenyl]propanenitrile is sourced from PubChem (CID 57140261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).