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

C37H46F4O — CID 67734005

IUPAC5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)OC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C37H46F4O/c1-3-5-7-9-11-13-28-20-22-31(35(39)34(28)38)26-15-17-27(18-16-26)32-23-24-33(37(41)36(32)40)29-19-21-30(42-25-29)14-12-10-8-6-4-2/h15-18,20,22-24,29-30H,3-14,19,21,25H2,1-2H3
InChIKeyMPPFOCNBFFXWDT-UHFFFAOYSA-N
MW582.77 g/mol
LogP11.71
Rot. Bonds15

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

5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane (PubChem CID 67734005) has the molecular formula C37H46F4O and a molecular weight of 582.77 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
PubChem CID67734005
Molecular FormulaC37H46F4O
Molecular Weight582.77 g/mol
Exact Mass582.35
IUPAC Name5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)OC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C37H46F4O/c1-3-5-7-9-11-13-28-20-22-31(35(39)34(28)38)26-15-17-27(18-16-26)32-23-24-33(37(41)36(32)40)29-19-21-30(42-25-29)14-12-10-8-6-4-2/h15-18,20,22-24,29-30H,3-14,19,21,25H2,1-2H3
InChIKeyMPPFOCNBFFXWDT-UHFFFAOYSA-N
XLogP11.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 511.71
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

5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734006
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane
CID 67733964
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
CID 67733439
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane
CID 126765381
5-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733920
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane
CID 70866880
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyloxane
CID 77344309
5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
CID 126765450
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane (CID 67734005) is 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane is CCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)OC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane?
The InChIKey is MPPFOCNBFFXWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F4O/c1-3-5-7-9-11-13-28-20-22-31(35(39)34(28)38)26-15-17-27(18-16-26)32-23-24-33(37(41)36(32)40)29-19-21-30(42-25-29)14-12-10-8-6-4-2/h15-18,20,22-24,29-30H,3-14,19,21,25H2,1-2H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane?
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane has a molecular weight of 582.77 g/mol, XLogP of 11.71, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane is sourced from PubChem (CID 67734005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).