2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene

C29H31F5O — CID 139758552

IUPAC2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
SMILESCCCCOc1ccc(CCc2c(F)cc(CCc3c(F)cc(CCC)cc3F)cc2F)cc1F
InChIInChI=1S/C29H31F5O/c1-3-5-13-35-29-12-9-19(14-28(29)34)7-10-22-26(32)17-21(18-27(22)33)8-11-23-24(30)15-20(6-4-2)16-25(23)31/h9,12,14-18H,3-8,10-11,13H2,1-2H3
InChIKeyQATGMWZYLABFJX-UHFFFAOYSA-N
MW490.56 g/mol
LogP8.08
Rot. Bonds12

About 2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene

2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene (PubChem CID 139758552) has the molecular formula C29H31F5O and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
PubChem CID139758552
Molecular FormulaC29H31F5O
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
SMILESCCCCOc1ccc(CCc2c(F)cc(CCc3c(F)cc(CCC)cc3F)cc2F)cc1F
InChIInChI=1S/C29H31F5O/c1-3-5-13-35-29-12-9-19(14-28(29)34)7-10-22-26(32)17-21(18-27(22)33)8-11-23-24(30)15-20(6-4-2)16-25(23)31/h9,12,14-18H,3-8,10-11,13H2,1-2H3
InChIKeyQATGMWZYLABFJX-UHFFFAOYSA-N
XLogP8.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 58.08
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

2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene
CID 139758572
2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
CID 139758585
2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 139758596
2-chloro-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 139758575
4-butyl-2-fluoro-1-(methoxymethoxy)benzene
CID 58718899
1-butoxy-4-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 23391143
3-[2-[2-[2-(2-fluoro-4-propylphenoxy)ethoxy]ethoxy]ethoxy]propanal
CID 176954781
1-[2-(2-fluoro-4-propylphenoxy)ethyl]piperidine
CID 91082463
2-fluoro-1-hexadecoxy-4-(methoxymethyl)benzene
CID 59683719
CID 88897774
CID 88897774
2-[2-[3,5-difluoro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]-1,3-difluoro-5-propylbenzene
CID 139758592
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene?
The IUPAC name of 2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene (CID 139758552) is 2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene is CCCCOc1ccc(CCc2c(F)cc(CCc3c(F)cc(CCC)cc3F)cc2F)cc1F.
What is the InChIKey of 2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene?
The InChIKey is QATGMWZYLABFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5O/c1-3-5-13-35-29-12-9-19(14-28(29)34)7-10-22-26(32)17-21(18-27(22)33)8-11-23-24(30)15-20(6-4-2)16-25(23)31/h9,12,14-18H,3-8,10-11,13H2,1-2H3.
What are the key properties of 2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene?
2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene has a molecular weight of 490.56 g/mol, XLogP of 8.08, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 139758552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).