1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene

C35H42F2 — CID 154607339

IUPAC1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
SMILESC=CCCC1CCC(CCc2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)cc2)CC1
InChIInChI=1S/C35H42F2/c1-3-5-7-9-32-24-25-33(35(37)34(32)36)31-22-20-30(21-23-31)29-18-16-28(17-19-29)15-14-27-12-10-26(11-13-27)8-6-4-2/h4,16-27H,2-3,5-15H2,1H3
InChIKeyRQAKLGIXKXLJOI-UHFFFAOYSA-N
MW500.72 g/mol
LogP10.74
Rot. Bonds12

About 1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene

1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene (PubChem CID 154607339) has the molecular formula C35H42F2 and a molecular weight of 500.72 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene.

Molecular Properties

Compound Name1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
PubChem CID154607339
Molecular FormulaC35H42F2
Molecular Weight500.72 g/mol
Exact Mass500.33
IUPAC Name1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
SMILESC=CCCC1CCC(CCc2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)cc2)CC1
InChIInChI=1S/C35H42F2/c1-3-5-7-9-32-24-25-33(35(37)34(32)36)31-22-20-30(21-23-31)29-18-16-28(17-19-29)15-14-27-12-10-26(11-13-27)8-6-4-2/h4,16-27H,2-3,5-15H2,1H3
InChIKeyRQAKLGIXKXLJOI-UHFFFAOYSA-N
XLogP10.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 510.74
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

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67738035
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene
CID 67732059
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732985
2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
CID 90049299
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628
1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene
CID 139861400
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane
CID 67732658
1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 102290250
1-(4-ethylphenyl)-2,3-difluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 67895695

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene?
The IUPAC name of 1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene (CID 154607339) is 1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene.
What is the SMILES notation for 1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene?
The canonical SMILES for 1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene is C=CCCC1CCC(CCc2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene?
The InChIKey is RQAKLGIXKXLJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2/c1-3-5-7-9-32-24-25-33(35(37)34(32)36)31-22-20-30(21-23-31)29-18-16-28(17-19-29)15-14-27-12-10-26(11-13-27)8-6-4-2/h4,16-27H,2-3,5-15H2,1H3.
What are the key properties of 1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene?
1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene has a molecular weight of 500.72 g/mol, XLogP of 10.74, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene is sourced from PubChem (CID 154607339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).