2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene

C41H51F3O — CID 77345634

IUPAC2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene
SMILESCC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1
InChIInChI=1S/C41H51F3O/c1-3-5-6-7-8-9-27-45-39-26-25-37(40(43)41(39)44)34-21-19-33(20-22-34)36-24-23-35(28-38(36)42)32-17-15-31(16-18-32)30-13-11-29(10-4-2)12-14-30/h4,10,19-26,28-32H,3,5-9,11-18,27H2,1-2H3
InChIKeyVYAANXXXBXTORB-UHFFFAOYSA-N
MW616.85 g/mol
LogP12.83
Rot. Bonds13

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

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene (PubChem CID 77345634) has the molecular formula C41H51F3O and a molecular weight of 616.85 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene
PubChem CID77345634
Molecular FormulaC41H51F3O
Molecular Weight616.85 g/mol
Exact Mass616.39
IUPAC Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene
SMILESCC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1
InChIInChI=1S/C41H51F3O/c1-3-5-6-7-8-9-27-45-39-26-25-37(40(43)41(39)44)34-21-19-33(20-22-34)36-24-23-35(28-38(36)42)32-17-15-31(16-18-32)30-13-11-29(10-4-2)12-14-30/h4,10,19-26,28-32H,3,5-9,11-18,27H2,1-2H3
InChIKeyVYAANXXXBXTORB-UHFFFAOYSA-N
XLogP12.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 512.83
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

2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737524
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene
CID 77345346
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene
CID 77345552
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345350
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344034
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344030
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
CID 67730040
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene
CID 67739673

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene (CID 77345634) is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene is CC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene?
The InChIKey is VYAANXXXBXTORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51F3O/c1-3-5-6-7-8-9-27-45-39-26-25-37(40(43)41(39)44)34-21-19-33(20-22-34)36-24-23-35(28-38(36)42)32-17-15-31(16-18-32)30-13-11-29(10-4-2)12-14-30/h4,10,19-26,28-32H,3,5-9,11-18,27H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene?
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene has a molecular weight of 616.85 g/mol, XLogP of 12.83, 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-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene is sourced from PubChem (CID 77345634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).