2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane

C17H25ClO2 — CID 83067757

IUPAC2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane
SMILESCOc1c(C)cc(C(Cl)CCC2CCCCO2)cc1C
InChIInChI=1S/C17H25ClO2/c1-12-10-14(11-13(2)17(12)19-3)16(18)8-7-15-6-4-5-9-20-15/h10-11,15-16H,4-9H2,1-3H3
InChIKeyIQJIIPAMCXQHLI-UHFFFAOYSA-N
MW296.84 g/mol
LogP4.94
Rot. Bonds5

About 2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane

2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane (PubChem CID 83067757) has the molecular formula C17H25ClO2 and a molecular weight of 296.84 g/mol. Its IUPAC name is 2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane.

Molecular Properties

Compound Name2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane
PubChem CID83067757
Molecular FormulaC17H25ClO2
Molecular Weight296.84 g/mol
Exact Mass296.15
IUPAC Name2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane
SMILESCOc1c(C)cc(C(Cl)CCC2CCCCO2)cc1C
InChIInChI=1S/C17H25ClO2/c1-12-10-14(11-13(2)17(12)19-3)16(18)8-7-15-6-4-5-9-20-15/h10-11,15-16H,4-9H2,1-3H3
InChIKeyIQJIIPAMCXQHLI-UHFFFAOYSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-3,5-dimethylphenyl)-3-(oxan-2-yl)propan-1-amine
CID 83056985
2-[2-chloro-2-(4-methoxy-3,5-dimethylphenyl)ethyl]oxolane
CID 83068363
2-[3-chloro-3-(6-methoxynaphthalen-2-yl)propyl]oxolane
CID 65157833
2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
CID 113319573
2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane
CID 65158142
2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane
CID 81157629
2-[3-chloro-3-(4-methoxy-2-methylphenyl)propyl]oxolane
CID 65157754
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 105013577
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-ol
CID 115821691
2-[3-chloro-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79730448
2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
CID 65158101
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane
CID 63953795

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane?
The IUPAC name of 2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane (CID 83067757) is 2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane.
What is the SMILES notation for 2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane?
The canonical SMILES for 2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane is COc1c(C)cc(C(Cl)CCC2CCCCO2)cc1C.
What is the InChIKey of 2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane?
The InChIKey is IQJIIPAMCXQHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO2/c1-12-10-14(11-13(2)17(12)19-3)16(18)8-7-15-6-4-5-9-20-15/h10-11,15-16H,4-9H2,1-3H3.
What are the key properties of 2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane?
2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane has a molecular weight of 296.84 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane is sourced from PubChem (CID 83067757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).