1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene

C33H27F5O — CID 134371276

IUPAC1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene
SMILESCCCOc1ccc(C#Cc2cc(F)c(-c3cc(F)c(-c4cc(F)c(C)c(F)c4)c(F)c3)cc2CCC)cc1
InChIInChI=1S/C33H27F5O/c1-4-6-22-14-27(30(36)15-23(22)10-7-21-8-11-26(12-9-21)39-13-5-2)24-16-31(37)33(32(38)17-24)25-18-28(34)20(3)29(35)19-25/h8-9,11-12,14-19H,4-6,13H2,1-3H3
InChIKeyTVDUXKCMCWWYSS-UHFFFAOYSA-N
MW534.57 g/mol
LogP9.17
Rot. Bonds7

About 1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene

1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene (PubChem CID 134371276) has the molecular formula C33H27F5O and a molecular weight of 534.57 g/mol. Its IUPAC name is 1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene.

Molecular Properties

Compound Name1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene
PubChem CID134371276
Molecular FormulaC33H27F5O
Molecular Weight534.57 g/mol
Exact Mass534.20
IUPAC Name1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene
SMILESCCCOc1ccc(C#Cc2cc(F)c(-c3cc(F)c(-c4cc(F)c(C)c(F)c4)c(F)c3)cc2CCC)cc1
InChIInChI=1S/C33H27F5O/c1-4-6-22-14-27(30(36)15-23(22)10-7-21-8-11-26(12-9-21)39-13-5-2)24-16-31(37)33(32(38)17-24)25-18-28(34)20(3)29(35)19-25/h8-9,11-12,14-19H,4-6,13H2,1-3H3
InChIKeyTVDUXKCMCWWYSS-UHFFFAOYSA-N
XLogP9.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene
CID 134371409
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene
CID 134376169
1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene
CID 134371154
2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine
CID 23190806
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 67865387
2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene
CID 134371381
2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757161
5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
CID 134371249
2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene
CID 67685723
1-[4-(difluoromethoxy)phenyl]-2-fluoro-4-(4-propoxyphenyl)benzene
CID 67799012

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene?
The IUPAC name of 1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene (CID 134371276) is 1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene.
What is the SMILES notation for 1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene?
The canonical SMILES for 1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene is CCCOc1ccc(C#Cc2cc(F)c(-c3cc(F)c(-c4cc(F)c(C)c(F)c4)c(F)c3)cc2CCC)cc1.
What is the InChIKey of 1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene?
The InChIKey is TVDUXKCMCWWYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F5O/c1-4-6-22-14-27(30(36)15-23(22)10-7-21-8-11-26(12-9-21)39-13-5-2)24-16-31(37)33(32(38)17-24)25-18-28(34)20(3)29(35)19-25/h8-9,11-12,14-19H,4-6,13H2,1-3H3.
What are the key properties of 1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene?
1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene has a molecular weight of 534.57 g/mol, XLogP of 9.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene is sourced from PubChem (CID 134371276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).