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

C29H16F8O2 — CID 129036487

IUPAC2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene
SMILESCCOc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C29H16F8O2/c1-2-38-20-8-5-17(6-9-20)19-13-23(31)27(24(32)14-19)29(36,37)39-21-10-7-18(22(30)15-21)4-3-16-11-25(33)28(35)26(34)12-16/h5-15H,2H2,1H3
InChIKeyCBJTYYFPHQDVSP-UHFFFAOYSA-N
MW548.43 g/mol
LogP8.11
Rot. Bonds6

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

2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene (PubChem CID 129036487) has the molecular formula C29H16F8O2 and a molecular weight of 548.43 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene
PubChem CID129036487
Molecular FormulaC29H16F8O2
Molecular Weight548.43 g/mol
Exact Mass548.10
IUPAC Name2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene
SMILESCCOc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C29H16F8O2/c1-2-38-20-8-5-17(6-9-20)19-13-23(31)27(24(32)14-19)29(36,37)39-21-10-7-18(22(30)15-21)4-3-16-11-25(33)28(35)26(34)12-16/h5-15H,2H2,1H3
InChIKeyCBJTYYFPHQDVSP-UHFFFAOYSA-N
XLogP8.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.43
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[2-[4-(4-ethoxyphenyl)-2,6-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036769
4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 20654242
5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene
CID 129036345
5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037576
5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 129037440
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
CID 129036251
2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 129036736
5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036823
2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-prop-2-enoxybenzene
CID 129036450
5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036723
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(2-fluoro-4-pentylphenyl)ethynyl]benzene
CID 129036603
5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036449

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene?
The IUPAC name of 2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene (CID 129036487) is 2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene.
What is the SMILES notation for 2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene?
The canonical SMILES for 2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene is CCOc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene?
The InChIKey is CBJTYYFPHQDVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F8O2/c1-2-38-20-8-5-17(6-9-20)19-13-23(31)27(24(32)14-19)29(36,37)39-21-10-7-18(22(30)15-21)4-3-16-11-25(33)28(35)26(34)12-16/h5-15H,2H2,1H3.
What are the key properties of 2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene?
2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene has a molecular weight of 548.43 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene is sourced from PubChem (CID 129036487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).