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

C28H27F3O — CID 77343518

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene
SMILESCC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C28H27F3O/c1-3-4-18-5-7-20(8-6-18)23-14-13-22(17-25(23)29)19-9-11-21(12-10-19)24-15-16-26(32-2)28(31)27(24)30/h3-4,9-18,20H,5-8H2,1-2H3
InChIKeyPCYQLRYMMPULSJ-UHFFFAOYSA-N
MW436.52 g/mol
LogP8.30
Rot. Bonds5

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

2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene (PubChem CID 77343518) has the molecular formula C28H27F3O and a molecular weight of 436.52 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene
PubChem CID77343518
Molecular FormulaC28H27F3O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene
SMILESCC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C28H27F3O/c1-3-4-18-5-7-20(8-6-18)23-14-13-22(17-25(23)29)19-9-11-21(12-10-19)24-15-16-26(32-2)28(31)27(24)30/h3-4,9-18,20H,5-8H2,1-2H3
InChIKeyPCYQLRYMMPULSJ-UHFFFAOYSA-N
XLogP8.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]-4-methoxybenzene
CID 67730409
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345099
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-methoxybenzene
CID 70820671
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene
CID 69087569
2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 126764549
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene;methane
CID 158097848
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene
CID 67737942
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730403
1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 20621656
2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732287
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane
CID 77345185

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene (CID 77343518) is 2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene is CC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)cc2F)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene?
The InChIKey is PCYQLRYMMPULSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O/c1-3-4-18-5-7-20(8-6-18)23-14-13-22(17-25(23)29)19-9-11-21(12-10-19)24-15-16-26(32-2)28(31)27(24)30/h3-4,9-18,20H,5-8H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene?
2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene has a molecular weight of 436.52 g/mol, XLogP of 8.30, 5 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-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene is sourced from PubChem (CID 77343518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).