2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene

C34H39F3O — CID 77343500

IUPAC2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene
SMILESCCCC=COc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C34H39F3O/c1-3-5-7-9-24-10-12-25(13-11-24)28-18-19-29(31(35)23-28)26-14-16-27(17-15-26)30-20-21-32(34(37)33(30)36)38-22-8-6-4-2/h8,14-25H,3-7,9-13H2,1-2H3
InChIKeyNWKYWFOCAAFAPH-UHFFFAOYSA-N
MW520.68 g/mol
LogP10.98
Rot. Bonds11

About 2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene

2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene (PubChem CID 77343500) has the molecular formula C34H39F3O and a molecular weight of 520.68 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene
PubChem CID77343500
Molecular FormulaC34H39F3O
Molecular Weight520.68 g/mol
Exact Mass520.30
IUPAC Name2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene
SMILESCCCC=COc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C34H39F3O/c1-3-5-7-9-24-10-12-25(13-11-24)28-18-19-29(31(35)23-28)26-14-16-27(17-15-26)30-20-21-32(34(37)33(30)36)38-22-8-6-4-2/h8,14-25H,3-7,9-13H2,1-2H3
InChIKeyNWKYWFOCAAFAPH-UHFFFAOYSA-N
XLogP10.98
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 ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene
CID 134358629
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
1-ethenoxy-2,3-difluoro-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 134358618
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
CID 67730090
1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene
CID 123766856
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 77345581
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
CID 59874071
5-[4-[4-[4-[(Z)-but-1-enoxy]-2,3-difluorophenyl]phenyl]-3-fluorophenyl]-2-hexyl-1,3-dioxane
CID 67736323

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene (CID 77343500) is 2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene is CCCC=COc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene?
The InChIKey is NWKYWFOCAAFAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3O/c1-3-5-7-9-24-10-12-25(13-11-24)28-18-19-29(31(35)23-28)26-14-16-27(17-15-26)30-20-21-32(34(37)33(30)36)38-22-8-6-4-2/h8,14-25H,3-7,9-13H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene?
2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene has a molecular weight of 520.68 g/mol, XLogP of 10.98, 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-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene is sourced from PubChem (CID 77343500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).