2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone

C16H21ClO2 — CID 106867191

IUPAC2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone
SMILESCc1ccc(CC(=O)C2(O)CCCCCC2)c(Cl)c1
InChIInChI=1S/C16H21ClO2/c1-12-6-7-13(14(17)10-12)11-15(18)16(19)8-4-2-3-5-9-16/h6-7,10,19H,2-5,8-9,11H2,1H3
InChIKeyTVPMLFDFNWUHID-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.85
Rot. Bonds3

About 2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone

2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone (PubChem CID 106867191) has the molecular formula C16H21ClO2 and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone
PubChem CID106867191
Molecular FormulaC16H21ClO2
Molecular Weight280.80 g/mol
Exact Mass280.12
IUPAC Name2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone
SMILESCc1ccc(CC(=O)C2(O)CCCCCC2)c(Cl)c1
InChIInChI=1S/C16H21ClO2/c1-12-6-7-13(14(17)10-12)11-15(18)16(19)8-4-2-3-5-9-16/h6-7,10,19H,2-5,8-9,11H2,1H3
InChIKeyTVPMLFDFNWUHID-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-4-methylphenyl)methyl]cyclopentan-1-ol
CID 106866034
1-[2-(2-chloro-4-methylphenyl)-1-hydroxyethyl]cycloheptan-1-ol
CID 106867637
2-(2,6-dichlorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 103450231
[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methanol
CID 106870584
1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 106865439
2-(4-chloro-3-fluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 114012649
2-(3-chloro-2-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447949
2-(3,4-dimethylphenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447700
1-[(2-chloro-4-methylphenyl)methyl]-2-methylcyclohexan-1-ol
CID 106866029
2-(2-chloro-4-methylphenyl)-1-(cyclopenten-1-yl)ethanone
CID 106867186
1-(2-chloro-4-methylphenyl)-3-methylbut-3-en-2-one
CID 106867179
1-[(2-chloro-4-methylphenyl)methyl]cyclobutan-1-amine
CID 106870484

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone (CID 106867191) is 2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone is Cc1ccc(CC(=O)C2(O)CCCCCC2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone?
The InChIKey is TVPMLFDFNWUHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-12-6-7-13(14(17)10-12)11-15(18)16(19)8-4-2-3-5-9-16/h6-7,10,19H,2-5,8-9,11H2,1H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone?
2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone has a molecular weight of 280.80 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-1-(1-hydroxycycloheptyl)ethanone is sourced from PubChem (CID 106867191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).