1-chloro-3-(2-methoxyphenyl)cycloheptane

C14H19ClO — CID 64507062

IUPAC1-chloro-3-(2-methoxyphenyl)cycloheptane
SMILESCOc1ccccc1C1CCCCC(Cl)C1
InChIInChI=1S/C14H19ClO/c1-16-14-9-5-4-8-13(14)11-6-2-3-7-12(15)10-11/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3
InChIKeyCZZXOZPALDTINW-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.35
Rot. Bonds2

About 1-chloro-3-(2-methoxyphenyl)cycloheptane

1-chloro-3-(2-methoxyphenyl)cycloheptane (PubChem CID 64507062) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-chloro-3-(2-methoxyphenyl)cycloheptane.

Molecular Properties

Compound Name1-chloro-3-(2-methoxyphenyl)cycloheptane
PubChem CID64507062
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name1-chloro-3-(2-methoxyphenyl)cycloheptane
SMILESCOc1ccccc1C1CCCCC(Cl)C1
InChIInChI=1S/C14H19ClO/c1-16-14-9-5-4-8-13(14)11-6-2-3-7-12(15)10-11/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3
InChIKeyCZZXOZPALDTINW-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.35
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

1-(3-chlorocyclohexyl)-2-methoxybenzene
CID 64516358
1-methoxy-2-[(1S)-3-methoxycyclohexyl]benzene
CID 54032409
1-methoxy-2-(3-methoxycyclohexyl)benzene
CID 20692480
1-cyclopropyl-2-methoxybenzene;ethane
CID 144769798
3-(2-methoxyphenyl)cyclopentan-1-ol
CID 64516267
1-[(1R,2R)-2-chlorocyclohexyl]-2-methoxybenzene
CID 101108843
1-chloro-2-(3-chlorocyclohexyl)benzene
CID 64513324
3-bromo-1-(3-chlorocyclohexyl)-2,4-dimethoxybenzene
CID 103523936
1-chloro-3-[2-(trifluoromethyl)phenyl]cycloheptane
CID 64507732
3-(2-methoxyphenyl)pyrrolidin-1-ide
CID 143249509
4-(2-methoxyphenyl)oxane
CID 121009799
4-(2-methoxyphenyl)piperidine
CID 544738

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methoxyphenyl)cycloheptane?
The IUPAC name of 1-chloro-3-(2-methoxyphenyl)cycloheptane (CID 64507062) is 1-chloro-3-(2-methoxyphenyl)cycloheptane.
What is the SMILES notation for 1-chloro-3-(2-methoxyphenyl)cycloheptane?
The canonical SMILES for 1-chloro-3-(2-methoxyphenyl)cycloheptane is COc1ccccc1C1CCCCC(Cl)C1.
What is the InChIKey of 1-chloro-3-(2-methoxyphenyl)cycloheptane?
The InChIKey is CZZXOZPALDTINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-16-14-9-5-4-8-13(14)11-6-2-3-7-12(15)10-11/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3.
What are the key properties of 1-chloro-3-(2-methoxyphenyl)cycloheptane?
1-chloro-3-(2-methoxyphenyl)cycloheptane has a molecular weight of 238.76 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methoxyphenyl)cycloheptane is sourced from PubChem (CID 64507062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).