2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene

C34H39F3O — CID 77343540

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
SMILESCC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C34H39F3O/c1-3-5-7-9-24-10-12-26(13-11-24)29-19-18-28(23-31(29)35)25-14-16-27(17-15-25)30-20-21-32(34(37)33(30)36)38-22-8-6-4-2/h3,5,14-21,23-24,26H,4,6-13,22H2,1-2H3
InChIKeyLZIHVHWPMKKJRX-UHFFFAOYSA-N
MW520.68 g/mol
LogP10.64
Rot. Bonds11

About 2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene

2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene (PubChem CID 77343540) has the molecular formula C34H39F3O and a molecular weight of 520.68 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
PubChem CID77343540
Molecular FormulaC34H39F3O
Molecular Weight520.68 g/mol
Exact Mass520.30
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
SMILESCC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C34H39F3O/c1-3-5-7-9-24-10-12-26(13-11-24)29-19-18-28(23-31(29)35)25-14-16-27(17-15-25)30-20-21-32(34(37)33(30)36)38-22-8-6-4-2/h3,5,14-21,23-24,26H,4,6-13,22H2,1-2H3
InChIKeyLZIHVHWPMKKJRX-UHFFFAOYSA-N
XLogP10.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 510.64
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-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 77343618
1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene
CID 67738001
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734984
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736766
1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730547
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730875
2,3-difluoro-1-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-3-enylbenzene
CID 77343545
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene
CID 67737810
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 67739701

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene (CID 77343540) is 2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene is CC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)cc2F)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene?
The InChIKey is LZIHVHWPMKKJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3O/c1-3-5-7-9-24-10-12-26(13-11-24)29-19-18-28(23-31(29)35)25-14-16-27(17-15-25)30-20-21-32(34(37)33(30)36)38-22-8-6-4-2/h3,5,14-21,23-24,26H,4,6-13,22H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene?
2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene has a molecular weight of 520.68 g/mol, XLogP of 10.64, 11 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-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene is sourced from PubChem (CID 77343540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).