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

C33H38F4O — CID 67732738

IUPAC2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CO4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C33H38F4O/c1-3-5-6-7-8-10-25-16-17-26(31(35)30(25)34)23-12-14-24(15-13-23)27-18-19-28(33(37)32(27)36)29-20-11-22(9-4-2)21-38-29/h12-19,22,29H,3-11,20-21H2,1-2H3
InChIKeyHZZZXTWGVBJMQG-UHFFFAOYSA-N
MW526.66 g/mol
LogP10.36
Rot. Bonds11

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

2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane (PubChem CID 67732738) has the molecular formula C33H38F4O and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
PubChem CID67732738
Molecular FormulaC33H38F4O
Molecular Weight526.66 g/mol
Exact Mass526.29
IUPAC Name2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CO4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C33H38F4O/c1-3-5-6-7-8-10-25-16-17-26(31(35)30(25)34)23-12-14-24(15-13-23)27-18-19-28(33(37)32(27)36)29-20-11-22(9-4-2)21-38-29/h12-19,22,29H,3-11,20-21H2,1-2H3
InChIKeyHZZZXTWGVBJMQG-UHFFFAOYSA-N
XLogP10.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 510.36
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-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70866970
5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732985
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane
CID 67735215
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
CID 126764442
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane
CID 67732658
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane
CID 67732866
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
CID 126764455
5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane
CID 67733078
2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732851

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane (CID 67732738) is 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane is CCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)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-propyloxane?
The InChIKey is HZZZXTWGVBJMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4O/c1-3-5-6-7-8-10-25-16-17-26(31(35)30(25)34)23-12-14-24(15-13-23)27-18-19-28(33(37)32(27)36)29-20-11-22(9-4-2)21-38-29/h12-19,22,29H,3-11,20-21H2,1-2H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane has a molecular weight of 526.66 g/mol, XLogP of 10.36, 11 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-propyloxane is sourced from PubChem (CID 67732738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).