4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane

C16H22Cl2O — CID 79453569

IUPAC4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane
SMILESCc1cccc(C(CCl)(CCl)CC2CCOCC2)c1
InChIInChI=1S/C16H22Cl2O/c1-13-3-2-4-15(9-13)16(11-17,12-18)10-14-5-7-19-8-6-14/h2-4,9,14H,5-8,10-12H2,1H3
InChIKeyDIEKQWCYPVEJGA-UHFFFAOYSA-N
MW301.26 g/mol
LogP4.53
Rot. Bonds5

About 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane

4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane (PubChem CID 79453569) has the molecular formula C16H22Cl2O and a molecular weight of 301.26 g/mol. Its IUPAC name is 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane.

Molecular Properties

Compound Name4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane
PubChem CID79453569
Molecular FormulaC16H22Cl2O
Molecular Weight301.26 g/mol
Exact Mass300.10
IUPAC Name4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane
SMILESCc1cccc(C(CCl)(CCl)CC2CCOCC2)c1
InChIInChI=1S/C16H22Cl2O/c1-13-3-2-4-15(9-13)16(11-17,12-18)10-14-5-7-19-8-6-14/h2-4,9,14H,5-8,10-12H2,1H3
InChIKeyDIEKQWCYPVEJGA-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 54.53
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

4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]oxane
CID 79456065
1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene
CID 79453481
2-(aminomethyl)-3-cyclopentyl-2-(3-methylphenyl)propan-1-ol
CID 106507357
1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
CID 79453566
1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene
CID 79453993
1-[1-chloro-2-(chloromethyl)-5-phenylpentan-2-yl]-3-methylbenzene
CID 79444007
1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene
CID 79444033
1-(3-methylphenyl)-3-(oxan-4-yl)propan-2-one
CID 55096319
4-[3-bromo-2-(3-methylphenyl)propyl]oxane
CID 79423563
4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane
CID 79447305
2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(oxan-4-yl)ethyl]acetamide
CID 72885539
N-(3-methylphenyl)-1-(oxan-4-yl)methanesulfonamide
CID 176560175

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane?
The IUPAC name of 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane (CID 79453569) is 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane.
What is the SMILES notation for 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane?
The canonical SMILES for 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane is Cc1cccc(C(CCl)(CCl)CC2CCOCC2)c1.
What is the InChIKey of 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane?
The InChIKey is DIEKQWCYPVEJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2O/c1-13-3-2-4-15(9-13)16(11-17,12-18)10-14-5-7-19-8-6-14/h2-4,9,14H,5-8,10-12H2,1H3.
What are the key properties of 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane?
4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane has a molecular weight of 301.26 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane is sourced from PubChem (CID 79453569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).