2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene

C29H15F9O — CID 162612873

IUPAC2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(C)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H15F9O/c1-14-3-5-20(21(30)7-14)17-11-23(32)27(24(33)12-17)29(37,38)39-18-8-15(2)19(22(31)13-18)6-4-16-9-25(34)28(36)26(35)10-16/h3,5,7-13H,1-2H3
InChIKeyIZVJXSJXGNFTLM-UHFFFAOYSA-N
MW550.42 g/mol
LogP8.47
Rot. Bonds4

About 2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene

2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene (PubChem CID 162612873) has the molecular formula C29H15F9O and a molecular weight of 550.42 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene.

Molecular Properties

Compound Name2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
PubChem CID162612873
Molecular FormulaC29H15F9O
Molecular Weight550.42 g/mol
Exact Mass550.10
IUPAC Name2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(C)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H15F9O/c1-14-3-5-20(21(30)7-14)17-11-23(32)27(24(33)12-17)29(37,38)39-18-8-15(2)19(22(31)13-18)6-4-16-9-25(34)28(36)26(35)10-16/h3,5,7-13H,1-2H3
InChIKeyIZVJXSJXGNFTLM-UHFFFAOYSA-N
XLogP8.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.42
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 134376199
2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite
CID 145389469
2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129036625
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20752077
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[2-[4-(4-ethoxyphenyl)-2,6-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036769
1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene
CID 134377830
5-(2,4-difluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 58738363
1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene
CID 134376185
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]phosphane
CID 134374990
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
CID 134375965
6-[[2,6-difluoro-4-[2-fluoro-4-[2-(2-fluoro-4,6-dimethylphenyl)ethynyl]phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,3-difluoronaphthalene
CID 134376503
5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036919

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene?
The IUPAC name of 2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene (CID 162612873) is 2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene.
What is the SMILES notation for 2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene?
The canonical SMILES for 2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene is Cc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(C)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene?
The InChIKey is IZVJXSJXGNFTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F9O/c1-14-3-5-20(21(30)7-14)17-11-23(32)27(24(33)12-17)29(37,38)39-18-8-15(2)19(22(31)13-18)6-4-16-9-25(34)28(36)26(35)10-16/h3,5,7-13H,1-2H3.
What are the key properties of 2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene?
2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene has a molecular weight of 550.42 g/mol, XLogP of 8.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene is sourced from PubChem (CID 162612873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).