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

C33H38F4O2 — CID 67733937

IUPAC5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C33H38F4O2/c1-3-5-6-7-8-20-38-29-19-18-27(32(36)33(29)37)23-12-10-22(11-13-23)26-16-17-28(31(35)30(26)34)24-14-15-25(9-4-2)39-21-24/h10-13,16-19,24-25H,3-9,14-15,20-21H2,1-2H3
InChIKeyTVCHNPXULGAVAS-UHFFFAOYSA-N
MW542.66 g/mol
LogP9.99
Rot. Bonds12

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

5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane (PubChem CID 67733937) has the molecular formula C33H38F4O2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
PubChem CID67733937
Molecular FormulaC33H38F4O2
Molecular Weight542.66 g/mol
Exact Mass542.28
IUPAC Name5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C33H38F4O2/c1-3-5-6-7-8-20-38-29-19-18-27(32(36)33(29)37)23-12-10-22(11-13-23)26-16-17-28(31(35)30(26)34)24-14-15-25(9-4-2)39-21-24/h10-13,16-19,24-25H,3-9,14-15,20-21H2,1-2H3
InChIKeyTVCHNPXULGAVAS-UHFFFAOYSA-N
XLogP9.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 59.99
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

5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
CID 126765439
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane
CID 67736986
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764610
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733822
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733836
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
CID 77344365
5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane
CID 67734069
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane (CID 67733937) is 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane is CCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane?
The InChIKey is TVCHNPXULGAVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4O2/c1-3-5-6-7-8-20-38-29-19-18-27(32(36)33(29)37)23-12-10-22(11-13-23)26-16-17-28(31(35)30(26)34)24-14-15-25(9-4-2)39-21-24/h10-13,16-19,24-25H,3-9,14-15,20-21H2,1-2H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane?
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane has a molecular weight of 542.66 g/mol, XLogP of 9.99, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane is sourced from PubChem (CID 67733937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).