2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene

C30H15F9O2 — CID 129036251

IUPAC2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
SMILESC=CCOc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C30H15F9O2/c1-2-9-40-19-7-8-21(23(32)13-19)18-6-5-17(22(31)12-18)4-3-16-10-24(33)28(25(34)11-16)30(38,39)41-20-14-26(35)29(37)27(36)15-20/h2,5-8,10-15H,1,9H2
InChIKeyLSCSCRXFENJLHV-UHFFFAOYSA-N
MW578.43 g/mol
LogP8.42
Rot. Bonds7

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene (PubChem CID 129036251) has the molecular formula C30H15F9O2 and a molecular weight of 578.43 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
PubChem CID129036251
Molecular FormulaC30H15F9O2
Molecular Weight578.43 g/mol
Exact Mass578.09
IUPAC Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
SMILESC=CCOc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C30H15F9O2/c1-2-9-40-19-7-8-21(23(32)13-19)18-6-5-17(22(31)12-18)4-3-16-10-24(33)28(25(34)11-16)30(38,39)41-20-14-26(35)29(37)27(36)15-20/h2,5-8,10-15H,1,9H2
InChIKeyLSCSCRXFENJLHV-UHFFFAOYSA-N
XLogP8.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.43
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
CID 129037412
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
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 129037360
2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene
CID 129036487
5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 129036243
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
[5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-phosphanylphenyl]methoxy]-2,3-difluorophenyl]phosphane
CID 144975610
5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036723
5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037327
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 129036819
5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037405
5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
CID 129036686

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene?
The IUPAC name of 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) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene is C=CCOc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene?
The InChIKey is LSCSCRXFENJLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F9O2/c1-2-9-40-19-7-8-21(23(32)13-19)18-6-5-17(22(31)12-18)4-3-16-10-24(33)28(25(34)11-16)30(38,39)41-20-14-26(35)29(37)27(36)15-20/h2,5-8,10-15H,1,9H2.
What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene?
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene has a molecular weight of 578.43 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 129036251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).