2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane

C31H34F4O — CID 70866970

IUPAC2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CO4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C31H34F4O/c1-3-4-5-6-7-8-23-14-15-24(29(33)28(23)32)21-10-12-22(13-11-21)25-16-17-26(31(35)30(25)34)27-18-9-20(2)19-36-27/h10-17,20,27H,3-9,18-19H2,1-2H3
InChIKeyLPVGFGFVDPSKFL-UHFFFAOYSA-N
MW498.60 g/mol
LogP9.58
Rot. Bonds9

About 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane

2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane (PubChem CID 70866970) has the molecular formula C31H34F4O and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
PubChem CID70866970
Molecular FormulaC31H34F4O
Molecular Weight498.60 g/mol
Exact Mass498.25
IUPAC Name2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CO4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C31H34F4O/c1-3-4-5-6-7-8-23-14-15-24(29(33)28(23)32)21-10-12-22(13-11-21)25-16-17-26(31(35)30(25)34)27-18-9-20(2)19-36-27/h10-17,20,27H,3-9,18-19H2,1-2H3
InChIKeyLPVGFGFVDPSKFL-UHFFFAOYSA-N
XLogP9.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
CID 143773009
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70820703
2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732851
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane
CID 67732866
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732561
2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane
CID 70820693
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645
2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
CID 126764455
1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 143772982
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 143773014
5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732985

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane (CID 70866970) is 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane is CCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CO4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane?
The InChIKey is LPVGFGFVDPSKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4O/c1-3-4-5-6-7-8-23-14-15-24(29(33)28(23)32)21-10-12-22(13-11-21)25-16-17-26(31(35)30(25)34)27-18-9-20(2)19-36-27/h10-17,20,27H,3-9,18-19H2,1-2H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane?
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane has a molecular weight of 498.60 g/mol, XLogP of 9.58, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane is sourced from PubChem (CID 70866970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).