1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene

C37H42F4 — CID 67738341

IUPAC1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
SMILESC/C=C/C1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C37H42F4/c1-3-5-7-30-20-21-31(35(39)34(30)38)28-16-18-29(19-17-28)33-23-22-32(36(40)37(33)41)27-14-12-26(13-15-27)25-10-8-24(6-4-2)9-11-25/h4,6,16-27H,3,5,7-15H2,1-2H3/b6-4+
InChIKeyGMRWNZDOWPKTDM-GQCTYLIASA-N
MW562.74 g/mol
LogP11.58
Rot. Bonds8

About 1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene

1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene (PubChem CID 67738341) has the molecular formula C37H42F4 and a molecular weight of 562.74 g/mol. Its IUPAC name is 1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
PubChem CID67738341
Molecular FormulaC37H42F4
Molecular Weight562.74 g/mol
Exact Mass562.32
IUPAC Name1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
SMILESC/C=C/C1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C37H42F4/c1-3-5-7-30-20-21-31(35(39)34(30)38)28-16-18-29(19-17-28)33-23-22-32(36(40)37(33)41)27-14-12-26(13-15-27)25-10-8-24(6-4-2)9-11-25/h4,6,16-27H,3,5,7-15H2,1-2H3/b6-4+
InChIKeyGMRWNZDOWPKTDM-GQCTYLIASA-N
XLogP11.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene
CID 67737942
1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 70820686
1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 143772982
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 143773014
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene
CID 77345552
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
CID 77345564
2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane
CID 77344760
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732851
1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 77345546

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene (CID 67738341) is 1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene is C/C=C/C1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene?
The InChIKey is GMRWNZDOWPKTDM-GQCTYLIASA-N. The full InChI is InChI=1S/C37H42F4/c1-3-5-7-30-20-21-31(35(39)34(30)38)28-16-18-29(19-17-28)33-23-22-32(36(40)37(33)41)27-14-12-26(13-15-27)25-10-8-24(6-4-2)9-11-25/h4,6,16-27H,3,5,7-15H2,1-2H3/b6-4+.
What are the key properties of 1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene?
1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene has a molecular weight of 562.74 g/mol, XLogP of 11.58, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 67738341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).