2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene

C40H49F3O — CID 67737935

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C40H49F3O/c1-3-5-6-7-8-9-28-10-12-29(13-11-28)30-14-18-32(19-15-30)35-23-22-34(27-37(35)41)31-16-20-33(21-17-31)36-24-25-38(44-26-4-2)40(43)39(36)42/h4,16-17,20-25,27-30,32H,2-3,5-15,18-19,26H2,1H3
InChIKeyUBDWLTNHKJGDQK-UHFFFAOYSA-N
MW602.83 g/mol
LogP12.44
Rot. Bonds13

About 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene (PubChem CID 67737935) has the molecular formula C40H49F3O and a molecular weight of 602.83 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
PubChem CID67737935
Molecular FormulaC40H49F3O
Molecular Weight602.83 g/mol
Exact Mass602.37
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C40H49F3O/c1-3-5-6-7-8-9-28-10-12-29(13-11-28)30-14-18-32(19-15-30)35-23-22-34(27-37(35)41)31-16-20-33(21-17-31)36-24-25-38(44-26-4-2)40(43)39(36)42/h4,16-17,20-25,27-30,32H,2-3,5-15,18-19,26H2,1H3
InChIKeyUBDWLTNHKJGDQK-UHFFFAOYSA-N
XLogP12.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.83
LogP ≤ 512.44
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'}

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Related Compounds

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-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67730219
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene
CID 77345584
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene
CID 67737810
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730547
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67738928
1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
CID 67731026

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene (CID 67737935) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene is C=CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene?
The InChIKey is UBDWLTNHKJGDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F3O/c1-3-5-6-7-8-9-28-10-12-29(13-11-28)30-14-18-32(19-15-30)35-23-22-34(27-37(35)41)31-16-20-33(21-17-31)36-24-25-38(44-26-4-2)40(43)39(36)42/h4,16-17,20-25,27-30,32H,2-3,5-15,18-19,26H2,1H3.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene?
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene has a molecular weight of 602.83 g/mol, XLogP of 12.44, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene is sourced from PubChem (CID 67737935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).