2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene

C32H37F3O2 — CID 67730040

IUPAC2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(COC)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C32H37F3O2/c1-3-4-5-6-19-37-30-18-17-28(31(34)32(30)35)25-13-11-24(12-14-25)27-16-15-26(20-29(27)33)23-9-7-22(8-10-23)21-36-2/h11-18,20,22-23H,3-10,19,21H2,1-2H3
InChIKeyJCTGXZDXXGSCSX-UHFFFAOYSA-N
MW510.64 g/mol
LogP9.32
Rot. Bonds11

About 2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene

2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene (PubChem CID 67730040) has the molecular formula C32H37F3O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
PubChem CID67730040
Molecular FormulaC32H37F3O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(COC)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C32H37F3O2/c1-3-4-5-6-19-37-30-18-17-28(31(34)32(30)35)25-13-11-24(12-14-25)27-16-15-26(20-29(27)33)23-9-7-22(8-10-23)21-36-2/h11-18,20,22-23H,3-10,19,21H2,1-2H3
InChIKeyJCTGXZDXXGSCSX-UHFFFAOYSA-N
XLogP9.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89429869
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737524

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene (CID 67730040) is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene is CCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(COC)CC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene?
The InChIKey is JCTGXZDXXGSCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3O2/c1-3-4-5-6-19-37-30-18-17-28(31(34)32(30)35)25-13-11-24(12-14-25)27-16-15-26(20-29(27)33)23-9-7-22(8-10-23)21-36-2/h11-18,20,22-23H,3-10,19,21H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene?
2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene has a molecular weight of 510.64 g/mol, XLogP of 9.32, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene is sourced from PubChem (CID 67730040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).