1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene

C39H47F3 — CID 67738080

IUPAC1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
SMILESC/C=C\Cc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C39H47F3/c1-3-5-7-8-27-10-12-28(13-11-27)29-14-18-31(19-15-29)35-24-23-34(26-37(35)40)30-16-20-32(21-17-30)36-25-22-33(9-6-4-2)38(41)39(36)42/h4,6,16-17,20-29,31H,3,5,7-15,18-19H2,1-2H3/b6-4-
InChIKeySPKUOQLRKPKZII-XQRVVYSFSA-N
MW572.80 g/mol
LogP12.22
Rot. Bonds10

About 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene

1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene (PubChem CID 67738080) has the molecular formula C39H47F3 and a molecular weight of 572.80 g/mol. Its IUPAC name is 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
PubChem CID67738080
Molecular FormulaC39H47F3
Molecular Weight572.80 g/mol
Exact Mass572.36
IUPAC Name1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
SMILESC/C=C\Cc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C39H47F3/c1-3-5-7-8-27-10-12-28(13-11-27)29-14-18-31(19-15-29)35-24-23-34(26-37(35)40)30-16-20-32(21-17-30)36-25-22-33(9-6-4-2)38(41)39(36)42/h4,6,16-17,20-29,31H,3,5,7-15,18-19H2,1-2H3/b6-4-
InChIKeySPKUOQLRKPKZII-XQRVVYSFSA-N
XLogP12.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 512.22
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

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-hex-2-enylbenzene
CID 77345512
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-[(Z)-hex-2-enyl]benzene
CID 67738094
2,3-difluoro-1-[4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-pent-2-enylbenzene
CID 77343546
2,3-difluoro-1-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-3-enylbenzene
CID 77343545
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67738035
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene
CID 67737942
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67737935
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
CID 77345564

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene?
The IUPAC name of 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene (CID 67738080) is 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene.
What is the SMILES notation for 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene?
The canonical SMILES for 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene is C/C=C\Cc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene?
The InChIKey is SPKUOQLRKPKZII-XQRVVYSFSA-N. The full InChI is InChI=1S/C39H47F3/c1-3-5-7-8-27-10-12-28(13-11-27)29-14-18-31(19-15-29)35-24-23-34(26-37(35)40)30-16-20-32(21-17-30)36-25-22-33(9-6-4-2)38(41)39(36)42/h4,6,16-17,20-29,31H,3,5,7-15,18-19H2,1-2H3/b6-4-.
What are the key properties of 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene?
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene has a molecular weight of 572.80 g/mol, XLogP of 12.22, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene is sourced from PubChem (CID 67738080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).