1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene

C16H22Cl2O2 — CID 64737673

IUPAC1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene
SMILESCOc1cc(CCl)cc(Cl)c1OC1CC(C)CC(C)C1
InChIInChI=1S/C16H22Cl2O2/c1-10-4-11(2)6-13(5-10)20-16-14(18)7-12(9-17)8-15(16)19-3/h7-8,10-11,13H,4-6,9H2,1-3H3
InChIKeyYAAORHBKNOHWSG-UHFFFAOYSA-N
MW317.26 g/mol
LogP5.29
Rot. Bonds4

About 1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene

1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene (PubChem CID 64737673) has the molecular formula C16H22Cl2O2 and a molecular weight of 317.26 g/mol. Its IUPAC name is 1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene.

Molecular Properties

Compound Name1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene
PubChem CID64737673
Molecular FormulaC16H22Cl2O2
Molecular Weight317.26 g/mol
Exact Mass316.10
IUPAC Name1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene
SMILESCOc1cc(CCl)cc(Cl)c1OC1CC(C)CC(C)C1
InChIInChI=1S/C16H22Cl2O2/c1-10-4-11(2)6-13(5-10)20-16-14(18)7-12(9-17)8-15(16)19-3/h7-8,10-11,13H,4-6,9H2,1-3H3
InChIKeyYAAORHBKNOHWSG-UHFFFAOYSA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.26
LogP ≤ 55.29
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

3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane
CID 114621665
2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile
CID 84798852
1-chloro-5-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene
CID 65460365
[3-(3,5-dimethylcyclohexyl)oxy-4-methoxyphenyl]methanol
CID 64734954
[3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine
CID 63937215
O-[(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl]hydroxylamine
CID 117432318
5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde
CID 104665549
1-(chloromethyl)-4-(3,5-dimethylcyclohexyl)oxybenzene
CID 64737672
[3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine
CID 63556548
1-chloro-5-(chloromethyl)-2-[(3,5-dimethylphenyl)methoxy]-3-methoxybenzene
CID 63536847
[3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine
CID 107134207
3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide
CID 54914834

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene?
The IUPAC name of 1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene (CID 64737673) is 1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene.
What is the SMILES notation for 1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene?
The canonical SMILES for 1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene is COc1cc(CCl)cc(Cl)c1OC1CC(C)CC(C)C1.
What is the InChIKey of 1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene?
The InChIKey is YAAORHBKNOHWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2O2/c1-10-4-11(2)6-13(5-10)20-16-14(18)7-12(9-17)8-15(16)19-3/h7-8,10-11,13H,4-6,9H2,1-3H3.
What are the key properties of 1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene?
1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene has a molecular weight of 317.26 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene is sourced from PubChem (CID 64737673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).