2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane

C28H30F2O — CID 118909760

IUPAC2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane
SMILESCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CC)CO4)cc3)c(F)c2F)cc1
InChIInChI=1S/C28H30F2O/c1-3-5-20-6-9-21(10-7-20)24-15-16-25(28(30)27(24)29)22-11-13-23(14-12-22)26-17-8-19(4-2)18-31-26/h6-7,9-16,19,26H,3-5,8,17-18H2,1-2H3
InChIKeyINVUOAPOWFMDKQ-UHFFFAOYSA-N
MW420.54 g/mol
LogP8.13
Rot. Bonds6

About 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane

2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane (PubChem CID 118909760) has the molecular formula C28H30F2O and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane.

Molecular Properties

Compound Name2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane
PubChem CID118909760
Molecular FormulaC28H30F2O
Molecular Weight420.54 g/mol
Exact Mass420.23
IUPAC Name2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane
SMILESCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CC)CO4)cc3)c(F)c2F)cc1
InChIInChI=1S/C28H30F2O/c1-3-5-20-6-9-21(10-7-20)24-15-16-25(28(30)27(24)29)22-11-13-23(14-12-22)26-17-8-19(4-2)18-31-26/h6-7,9-16,19,26H,3-5,8,17-18H2,1-2H3
InChIKeyINVUOAPOWFMDKQ-UHFFFAOYSA-N
XLogP8.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-ethyl-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]oxane
CID 58620567
5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 58535609
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane
CID 67732127
2-[4-(4-butyl-2,3-difluorophenyl)-3-fluorophenyl]-5-ethyloxane
CID 126764712
2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane
CID 118858833
2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963675
2-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-ethyloxane
CID 126765240
2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 58535468
2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
CID 126764455
2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane
CID 89145644
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
5-[2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-2-ethenyloxane
CID 58535403

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane?
The IUPAC name of 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane (CID 118909760) is 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane.
What is the SMILES notation for 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane?
The canonical SMILES for 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane is CCCc1ccc(-c2ccc(-c3ccc(C4CCC(CC)CO4)cc3)c(F)c2F)cc1.
What is the InChIKey of 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane?
The InChIKey is INVUOAPOWFMDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2O/c1-3-5-20-6-9-21(10-7-20)24-15-16-25(28(30)27(24)29)22-11-13-23(14-12-22)26-17-8-19(4-2)18-31-26/h6-7,9-16,19,26H,3-5,8,17-18H2,1-2H3.
What are the key properties of 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane?
2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane has a molecular weight of 420.54 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane is sourced from PubChem (CID 118909760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).