[chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane

C15H20Cl2O — CID 55200253

IUPAC[chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane
SMILESCOc1ccc(C(Cl)C2CCCCCC2)c(Cl)c1
InChIInChI=1S/C15H20Cl2O/c1-18-12-8-9-13(14(16)10-12)15(17)11-6-4-2-3-5-7-11/h8-11,15H,2-7H2,1H3
InChIKeyDTQJNQUUGLCKNB-UHFFFAOYSA-N
MW287.23 g/mol
LogP5.60
Rot. Bonds3

About [chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane

[chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane (PubChem CID 55200253) has the molecular formula C15H20Cl2O and a molecular weight of 287.23 g/mol. Its IUPAC name is [chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane.

Molecular Properties

Compound Name[chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane
PubChem CID55200253
Molecular FormulaC15H20Cl2O
Molecular Weight287.23 g/mol
Exact Mass286.09
IUPAC Name[chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane
SMILESCOc1ccc(C(Cl)C2CCCCCC2)c(Cl)c1
InChIInChI=1S/C15H20Cl2O/c1-18-12-8-9-13(14(16)10-12)15(17)11-6-4-2-3-5-7-11/h8-11,15H,2-7H2,1H3
InChIKeyDTQJNQUUGLCKNB-UHFFFAOYSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.23
LogP ≤ 55.60
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

2-(2-chloro-4-methoxyphenyl)-2-cyclopentylacetic acid
CID 82487741
2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane
CID 81326929
1-(2-chloro-4-methoxyphenyl)-2-cyclobutylethanamine
CID 103162998
chloro-(2-chloro-4-methoxyphenyl)methanamine
CID 116947787
1-chloro-2-[chloro(cyclohexyl)methyl]benzene
CID 86209125
[bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane
CID 65021185
3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane
CID 55149395
3-[(2-bromo-4-methoxyphenyl)-chloromethyl]oxane
CID 63014030
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
2-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 116863695
4-[chloro-(2-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63709933
1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene
CID 61084262

Frequently Asked Questions

What is the IUPAC name of [chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane?
The IUPAC name of [chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane (CID 55200253) is [chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane.
What is the SMILES notation for [chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane?
The canonical SMILES for [chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane is COc1ccc(C(Cl)C2CCCCCC2)c(Cl)c1.
What is the InChIKey of [chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane?
The InChIKey is DTQJNQUUGLCKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2O/c1-18-12-8-9-13(14(16)10-12)15(17)11-6-4-2-3-5-7-11/h8-11,15H,2-7H2,1H3.
What are the key properties of [chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane?
[chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane has a molecular weight of 287.23 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane is sourced from PubChem (CID 55200253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).