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

C29H29F5O — CID 58535595

IUPAC2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
SMILESCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CO4)c(F)c3F)c(F)c2F)cc1F
InChIInChI=1S/C29H29F5O/c1-3-5-17-7-14-25(35-16-17)23-13-12-22(28(33)29(23)34)21-11-10-20(26(31)27(21)32)19-9-8-18(6-4-2)24(30)15-19/h8-13,15,17,25H,3-7,14,16H2,1-2H3
InChIKeyMKIBAECQTNUMQI-UHFFFAOYSA-N
MW488.54 g/mol
LogP8.94
Rot. Bonds7

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

2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane (PubChem CID 58535595) has the molecular formula C29H29F5O and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
PubChem CID58535595
Molecular FormulaC29H29F5O
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
SMILESCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CO4)c(F)c3F)c(F)c2F)cc1F
InChIInChI=1S/C29H29F5O/c1-3-5-17-7-14-25(35-16-17)23-13-12-22(28(33)29(23)34)21-11-10-20(26(31)27(21)32)19-9-8-18(6-4-2)24(30)15-19/h8-13,15,17,25H,3-7,14,16H2,1-2H3
InChIKeyMKIBAECQTNUMQI-UHFFFAOYSA-N
XLogP8.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane with MolForge

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Related Compounds

2-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-ethyloxane
CID 126765240
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-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535782
2-[4-[2,3-difluoro-4-[2-(5-propyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535615
5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
CID 126764442
2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
CID 126764970
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane
CID 67732127
2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
The IUPAC name of 2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane (CID 58535595) is 2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
The canonical SMILES for 2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane is CCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CO4)c(F)c3F)c(F)c2F)cc1F.
What is the InChIKey of 2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
The InChIKey is MKIBAECQTNUMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5O/c1-3-5-17-7-14-25(35-16-17)23-13-12-22(28(33)29(23)34)21-11-10-20(26(31)27(21)32)19-9-8-18(6-4-2)24(30)15-19/h8-13,15,17,25H,3-7,14,16H2,1-2H3.
What are the key properties of 2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane has a molecular weight of 488.54 g/mol, XLogP of 8.94, 7 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-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane is sourced from PubChem (CID 58535595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).