[chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane

C17H25ClO — CID 65020691

IUPAC[chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane
SMILESCOc1ccc(C(Cl)C2CCCCCCC2)cc1C
InChIInChI=1S/C17H25ClO/c1-13-12-15(10-11-16(13)19-2)17(18)14-8-6-4-3-5-7-9-14/h10-12,14,17H,3-9H2,1-2H3
InChIKeyYMBPSRZWSPAGDO-UHFFFAOYSA-N
MW280.84 g/mol
LogP5.64
Rot. Bonds3

About [chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane

[chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane (PubChem CID 65020691) has the molecular formula C17H25ClO and a molecular weight of 280.84 g/mol. Its IUPAC name is [chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane.

Molecular Properties

Compound Name[chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane
PubChem CID65020691
Molecular FormulaC17H25ClO
Molecular Weight280.84 g/mol
Exact Mass280.16
IUPAC Name[chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane
SMILESCOc1ccc(C(Cl)C2CCCCCCC2)cc1C
InChIInChI=1S/C17H25ClO/c1-13-12-15(10-11-16(13)19-2)17(18)14-8-6-4-3-5-7-9-14/h10-12,14,17H,3-9H2,1-2H3
InChIKeyYMBPSRZWSPAGDO-UHFFFAOYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.84
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane
CID 65020989
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893808
2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane
CID 62215181
3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide
CID 62131365
4-(1-chloroethyl)-1-methoxy-2-methylbenzene
CID 61084240
(R)-cyclobutyl-(4-methoxy-3-methylphenyl)methanamine;hydrochloride
CID 171213709
5-[chloro(cyclohexyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296894
2-cycloheptyl-1-(4-methoxy-3-methylphenyl)ethanol
CID 114458561
5-[chloro(cyclopentyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65297249
2-cyclobutyl-2-(4-methoxy-3-methylphenyl)ethanamine
CID 82024046
1-[(R)-cyclohexyl-(4-methoxy-3-methylphenyl)methyl]piperazine
CID 171295207
2-(cycloheptylamino)-2-(4-methoxy-3-methylphenyl)ethanol
CID 62132634

Frequently Asked Questions

What is the IUPAC name of [chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane?
The IUPAC name of [chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane (CID 65020691) is [chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane.
What is the SMILES notation for [chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane?
The canonical SMILES for [chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane is COc1ccc(C(Cl)C2CCCCCCC2)cc1C.
What is the InChIKey of [chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane?
The InChIKey is YMBPSRZWSPAGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO/c1-13-12-15(10-11-16(13)19-2)17(18)14-8-6-4-3-5-7-9-14/h10-12,14,17H,3-9H2,1-2H3.
What are the key properties of [chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane?
[chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane has a molecular weight of 280.84 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane is sourced from PubChem (CID 65020691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).