1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene

C32H48F2O — CID 154607202

IUPAC1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene
SMILESC=CC1CCC(C2CCC(C3CCC(OCc4ccc(CCCCC)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C32H48F2O/c1-3-5-6-7-28-16-17-29(32(34)31(28)33)22-35-30-20-18-27(19-21-30)26-14-12-25(13-15-26)24-10-8-23(4-2)9-11-24/h4,16-17,23-27,30H,2-3,5-15,18-22H2,1H3
InChIKeyWMHKTHJVMVFQBU-UHFFFAOYSA-N
MW486.73 g/mol
LogP9.57
Rot. Bonds10

About 1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene

1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene (PubChem CID 154607202) has the molecular formula C32H48F2O and a molecular weight of 486.73 g/mol. Its IUPAC name is 1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene.

Molecular Properties

Compound Name1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene
PubChem CID154607202
Molecular FormulaC32H48F2O
Molecular Weight486.73 g/mol
Exact Mass486.37
IUPAC Name1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene
SMILESC=CC1CCC(C2CCC(C3CCC(OCc4ccc(CCCCC)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C32H48F2O/c1-3-5-6-7-28-16-17-29(32(34)31(28)33)22-35-30-20-18-27(19-21-30)26-14-12-25(13-15-26)24-10-8-23(4-2)9-11-24/h4,16-17,23-27,30H,2-3,5-15,18-22H2,1H3
InChIKeyWMHKTHJVMVFQBU-UHFFFAOYSA-N
XLogP9.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene with MolForge

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Related Compounds

1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 20621738
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740072
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890
1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740069
1-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740061
1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene
CID 19030255
1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58141762
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene
CID 154607349
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene
CID 67739612
1-butoxy-4-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]cyclohexane
CID 130414711
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene?
The IUPAC name of 1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene (CID 154607202) is 1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene.
What is the SMILES notation for 1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene?
The canonical SMILES for 1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene is C=CC1CCC(C2CCC(C3CCC(OCc4ccc(CCCCC)c(F)c4F)CC3)CC2)CC1.
What is the InChIKey of 1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene?
The InChIKey is WMHKTHJVMVFQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F2O/c1-3-5-6-7-28-16-17-29(32(34)31(28)33)22-35-30-20-18-27(19-21-30)26-14-12-25(13-15-26)24-10-8-23(4-2)9-11-24/h4,16-17,23-27,30H,2-3,5-15,18-22H2,1H3.
What are the key properties of 1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene?
1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene has a molecular weight of 486.73 g/mol, XLogP of 9.57, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene is sourced from PubChem (CID 154607202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).