1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene

C20H31BrO — CID 18596669

IUPAC1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene
SMILESCCCCCC1(Br)CCC(CCc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H31BrO/c1-3-4-5-14-20(21)15-12-18(13-16-20)7-6-17-8-10-19(22-2)11-9-17/h8-11,18H,3-7,12-16H2,1-2H3
InChIKeyHVOUFTDMHSQLFD-UHFFFAOYSA-N
MW367.37 g/mol
LogP6.53
Rot. Bonds8

About 1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene

1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene (PubChem CID 18596669) has the molecular formula C20H31BrO and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene
PubChem CID18596669
Molecular FormulaC20H31BrO
Molecular Weight367.37 g/mol
Exact Mass366.16
IUPAC Name1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene
SMILESCCCCCC1(Br)CCC(CCc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H31BrO/c1-3-4-5-14-20(21)15-12-18(13-16-20)7-6-17-8-10-19(22-2)11-9-17/h8-11,18H,3-7,12-16H2,1-2H3
InChIKeyHVOUFTDMHSQLFD-UHFFFAOYSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.37
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6-[2-(4-propylcyclohexyl)ethyl]naphthalene
CID 139877588
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane
CID 57282111
1-butoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-ethoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-methoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-[2-(4-methylcyclohexyl)ethyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene;1-[2-(4-methylcyclohexyl)ethyl]-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 173394271
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-methoxyphenyl)pyrimidine
CID 54184232
1-[2-[4-[4-[(E)-2-bromoethenyl]cyclohexyl]cyclohexyl]ethyl]-4-methoxybenzene
CID 18656557
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
1-(2-heptoxyethyl)-4-methoxybenzene
CID 54035904
(3S)-3-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine
CID 150264737
1-(2-cyclohexylethyl)-4-(4-undecoxyphenyl)benzene
CID 173349817

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene?
The IUPAC name of 1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene (CID 18596669) is 1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene?
The canonical SMILES for 1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene is CCCCCC1(Br)CCC(CCc2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene?
The InChIKey is HVOUFTDMHSQLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO/c1-3-4-5-14-20(21)15-12-18(13-16-20)7-6-17-8-10-19(22-2)11-9-17/h8-11,18H,3-7,12-16H2,1-2H3.
What are the key properties of 1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene?
1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene has a molecular weight of 367.37 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-4-pentylcyclohexyl)ethyl]-4-methoxybenzene is sourced from PubChem (CID 18596669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).