1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene

C18H23ClO — CID 83134803

IUPAC1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene
SMILESCc1cc(OCC2CCCCC2)ccc1C#CCCCl
InChIInChI=1S/C18H23ClO/c1-15-13-18(11-10-17(15)9-5-6-12-19)20-14-16-7-3-2-4-8-16/h10-11,13,16H,2-4,6-8,12,14H2,1H3
InChIKeyNJKZECHEXYFTNI-UHFFFAOYSA-N
MW290.83 g/mol
LogP4.93
Rot. Bonds4

About 1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene

1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene (PubChem CID 83134803) has the molecular formula C18H23ClO and a molecular weight of 290.83 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene
PubChem CID83134803
Molecular FormulaC18H23ClO
Molecular Weight290.83 g/mol
Exact Mass290.14
IUPAC Name1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene
SMILESCc1cc(OCC2CCCCC2)ccc1C#CCCCl
InChIInChI=1S/C18H23ClO/c1-15-13-18(11-10-17(15)9-5-6-12-19)20-14-16-7-3-2-4-8-16/h10-11,13,16H,2-4,6-8,12,14H2,1H3
InChIKeyNJKZECHEXYFTNI-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.83
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene 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

1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene
CID 83134964
1-(4-chlorobut-1-ynyl)-4-(ethoxymethoxy)-2-methylbenzene
CID 83135043
1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene
CID 63418341
2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene
CID 55197478
3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane
CID 83134329
1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455495
4-(cyclopentylmethoxy)-2-methylaniline
CID 26190241
4-(4-cyclohexyloxy-2-methylphenyl)but-3-yn-1-ol
CID 83134165
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 83134156
1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene
CID 114012779
1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326215

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene (CID 83134803) is 1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene is Cc1cc(OCC2CCCCC2)ccc1C#CCCCl.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene?
The InChIKey is NJKZECHEXYFTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO/c1-15-13-18(11-10-17(15)9-5-6-12-19)20-14-16-7-3-2-4-8-16/h10-11,13,16H,2-4,6-8,12,14H2,1H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene?
1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene has a molecular weight of 290.83 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene is sourced from PubChem (CID 83134803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).