1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane

C20H29Cl — CID 126538025

IUPAC1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane
SMILESC=C1CCCCCC1c1ccc(Cl)c(CCCCCC)c1
InChIInChI=1S/C20H29Cl/c1-3-4-5-8-11-18-15-17(13-14-20(18)21)19-12-9-6-7-10-16(19)2/h13-15,19H,2-12H2,1H3
InChIKeyZPHRPYAKCWPAQW-UHFFFAOYSA-N
MW304.91 g/mol
LogP7.07
Rot. Bonds6

About 1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane

1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane (PubChem CID 126538025) has the molecular formula C20H29Cl and a molecular weight of 304.91 g/mol. Its IUPAC name is 1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane.

Molecular Properties

Compound Name1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane
PubChem CID126538025
Molecular FormulaC20H29Cl
Molecular Weight304.91 g/mol
Exact Mass304.20
IUPAC Name1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane
SMILESC=C1CCCCCC1c1ccc(Cl)c(CCCCCC)c1
InChIInChI=1S/C20H29Cl/c1-3-4-5-8-11-18-15-17(13-14-20(18)21)19-12-9-6-7-10-16(19)2/h13-15,19H,2-12H2,1H3
InChIKeyZPHRPYAKCWPAQW-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.91
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine
CID 138640679
2,4-dibutyl-1-chlorobenzene
CID 18417644
2-(2-nonylphenyl)cyclohexan-1-one
CID 67726706
4-cyclohexyl-2-fluoro-1-pentylbenzene
CID 59931429
1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene
CID 170020747
3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine
CID 126538064
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
1-chloro-4-cyclopentyl-2-(2,2-dimethylpropyl)benzene
CID 162059670
1-cyclohexyl-2-heptylbenzene
CID 154399814
1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19985011
2-(4-cyclohexylphenyl)-5-(4-hexylphenyl)pyrimidine
CID 54327235
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane?
The IUPAC name of 1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane (CID 126538025) is 1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane.
What is the SMILES notation for 1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane?
The canonical SMILES for 1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane is C=C1CCCCCC1c1ccc(Cl)c(CCCCCC)c1.
What is the InChIKey of 1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane?
The InChIKey is ZPHRPYAKCWPAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl/c1-3-4-5-8-11-18-15-17(13-14-20(18)21)19-12-9-6-7-10-16(19)2/h13-15,19H,2-12H2,1H3.
What are the key properties of 1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane?
1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane has a molecular weight of 304.91 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-hexylphenyl)-2-methylidenecycloheptane is sourced from PubChem (CID 126538025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).