3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one

C14H17ClO2 — CID 64504327

IUPAC3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one
SMILESCOc1ccc(Cl)cc1C1CCCCC(=O)C1
InChIInChI=1S/C14H17ClO2/c1-17-14-7-6-11(15)9-13(14)10-4-2-3-5-12(16)8-10/h6-7,9-10H,2-5,8H2,1H3
InChIKeyGPQMAVKBYUTOFY-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.97
Rot. Bonds2

About 3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one

3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one (PubChem CID 64504327) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one
PubChem CID64504327
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one
SMILESCOc1ccc(Cl)cc1C1CCCCC(=O)C1
InChIInChI=1S/C14H17ClO2/c1-17-14-7-6-11(15)9-13(14)10-4-2-3-5-12(16)8-10/h6-7,9-10H,2-5,8H2,1H3
InChIKeyGPQMAVKBYUTOFY-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(2,6-dimethoxyphenyl)cyclopentan-1-one
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2-(5-chloro-2-methoxyphenyl)azepane
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2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine
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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one (CID 64504327) is 3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one is COc1ccc(Cl)cc1C1CCCCC(=O)C1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one?
The InChIKey is GPQMAVKBYUTOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-17-14-7-6-11(15)9-13(14)10-4-2-3-5-12(16)8-10/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one?
3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one has a molecular weight of 252.74 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one is sourced from PubChem (CID 64504327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).