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

C16H22Cl2O — CID 113319573

IUPAC2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
SMILESCc1cc(Cl)c(C(Cl)CCC2CCCCO2)cc1C
InChIInChI=1S/C16H22Cl2O/c1-11-9-14(16(18)10-12(11)2)15(17)7-6-13-5-3-4-8-19-13/h9-10,13,15H,3-8H2,1-2H3
InChIKeyMPHCVDAXFCQLBG-UHFFFAOYSA-N
MW301.26 g/mol
LogP5.59
Rot. Bonds4

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

2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane (PubChem CID 113319573) has the molecular formula C16H22Cl2O and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane.

Molecular Properties

Compound Name2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
PubChem CID113319573
Molecular FormulaC16H22Cl2O
Molecular Weight301.26 g/mol
Exact Mass300.10
IUPAC Name2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
SMILESCc1cc(Cl)c(C(Cl)CCC2CCCCO2)cc1C
InChIInChI=1S/C16H22Cl2O/c1-11-9-14(16(18)10-12(11)2)15(17)7-6-13-5-3-4-8-19-13/h9-10,13,15H,3-8H2,1-2H3
InChIKeyMPHCVDAXFCQLBG-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.26
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine
CID 63951582
2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane
CID 63951587
2-[3-chloro-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79730448
3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine
CID 104990469
2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane
CID 81157629
2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane
CID 83067757
2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79731373
2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane
CID 105399614
2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
CID 65158101
2-[3-chloro-3-(4-methoxy-2-methylphenyl)propyl]oxolane
CID 65157754
2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
CID 63953389
1-(2,4-dichlorophenyl)-3-(oxan-2-yl)-N-propylpropan-1-amine
CID 63952139

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane?
The IUPAC name of 2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane (CID 113319573) is 2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane.
What is the SMILES notation for 2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane?
The canonical SMILES for 2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane is Cc1cc(Cl)c(C(Cl)CCC2CCCCO2)cc1C.
What is the InChIKey of 2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane?
The InChIKey is MPHCVDAXFCQLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2O/c1-11-9-14(16(18)10-12(11)2)15(17)7-6-13-5-3-4-8-19-13/h9-10,13,15H,3-8H2,1-2H3.
What are the key properties of 2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane?
2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane has a molecular weight of 301.26 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane is sourced from PubChem (CID 113319573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).