2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane

C17H25ClO — CID 63431574

IUPAC2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane
SMILESCC(C)c1ccc(C(Cl)C2CCCO2)c(C(C)C)c1
InChIInChI=1S/C17H25ClO/c1-11(2)13-7-8-14(15(10-13)12(3)4)17(18)16-6-5-9-19-16/h7-8,10-12,16-17H,5-6,9H2,1-4H3
InChIKeyOSJKKKSJZBNDDG-UHFFFAOYSA-N
MW280.84 g/mol
LogP5.39
Rot. Bonds4

About 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane

2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane (PubChem CID 63431574) has the molecular formula C17H25ClO and a molecular weight of 280.84 g/mol. Its IUPAC name is 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane.

Molecular Properties

Compound Name2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane
PubChem CID63431574
Molecular FormulaC17H25ClO
Molecular Weight280.84 g/mol
Exact Mass280.16
IUPAC Name2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane
SMILESCC(C)c1ccc(C(Cl)C2CCCO2)c(C(C)C)c1
InChIInChI=1S/C17H25ClO/c1-11(2)13-7-8-14(15(10-13)12(3)4)17(18)16-6-5-9-19-16/h7-8,10-12,16-17H,5-6,9H2,1-4H3
InChIKeyOSJKKKSJZBNDDG-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.84
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane?
The IUPAC name of 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane (CID 63431574) is 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane.
What is the SMILES notation for 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane?
The canonical SMILES for 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane is CC(C)c1ccc(C(Cl)C2CCCO2)c(C(C)C)c1.
What is the InChIKey of 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane?
The InChIKey is OSJKKKSJZBNDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO/c1-11(2)13-7-8-14(15(10-13)12(3)4)17(18)16-6-5-9-19-16/h7-8,10-12,16-17H,5-6,9H2,1-4H3.
What are the key properties of 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane?
2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane has a molecular weight of 280.84 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane is sourced from PubChem (CID 63431574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).