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

C29H31F3O — CID 67732127

IUPAC2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane
SMILESCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C29H31F3O/c1-3-5-19-7-16-27(33-18-19)23-13-14-24(26(30)17-23)20-8-10-21(11-9-20)25-15-12-22(6-4-2)28(31)29(25)32/h8-15,17,19,27H,3-7,16,18H2,1-2H3
InChIKeyKXOJKJFTKNOYGE-UHFFFAOYSA-N
MW452.56 g/mol
LogP8.66
Rot. Bonds7

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

2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane (PubChem CID 67732127) has the molecular formula C29H31F3O and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane
PubChem CID67732127
Molecular FormulaC29H31F3O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane
SMILESCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C29H31F3O/c1-3-5-19-7-16-27(33-18-19)23-13-14-24(26(30)17-23)20-8-10-21(11-9-20)25-15-12-22(6-4-2)28(31)29(25)32/h8-15,17,19,27H,3-7,16,18H2,1-2H3
InChIKeyKXOJKJFTKNOYGE-UHFFFAOYSA-N
XLogP8.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane
CID 77344059
2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane
CID 70820693
CID 89045817
CID 89045817
2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane
CID 118858833
2-[4-(4-butyl-2,3-difluorophenyl)-3-fluorophenyl]-5-ethyloxane
CID 126764712
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595
5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane
CID 126764454
2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764470
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344046

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane (CID 67732127) is 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane is CCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CO4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane?
The InChIKey is KXOJKJFTKNOYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O/c1-3-5-19-7-16-27(33-18-19)23-13-14-24(26(30)17-23)20-8-10-21(11-9-20)25-15-12-22(6-4-2)28(31)29(25)32/h8-15,17,19,27H,3-7,16,18H2,1-2H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane?
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane has a molecular weight of 452.56 g/mol, XLogP of 8.66, 7 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-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane is sourced from PubChem (CID 67732127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).