5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene

C31H17F7O2 — CID 129036345

IUPAC5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene
SMILESCCOc1ccc(C#Cc2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C31H17F7O2/c1-2-39-23-11-6-19(7-12-23)3-4-20-8-14-25(27(33)15-20)31(37,38)40-24-13-10-22(26(32)18-24)9-5-21-16-28(34)30(36)29(35)17-21/h6-8,10-18H,2H2,1H3
InChIKeyGEXQITIDUBCKST-UHFFFAOYSA-N
MW554.46 g/mol
LogP7.71
Rot. Bonds5

About 5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene

5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene (PubChem CID 129036345) has the molecular formula C31H17F7O2 and a molecular weight of 554.46 g/mol. Its IUPAC name is 5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene
PubChem CID129036345
Molecular FormulaC31H17F7O2
Molecular Weight554.46 g/mol
Exact Mass554.11
IUPAC Name5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene
SMILESCCOc1ccc(C#Cc2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C31H17F7O2/c1-2-39-23-11-6-19(7-12-23)3-4-20-8-14-25(27(33)15-20)31(37,38)40-24-13-10-22(26(32)18-24)9-5-21-16-28(34)30(36)29(35)17-21/h6-8,10-18H,2H2,1H3
InChIKeyGEXQITIDUBCKST-UHFFFAOYSA-N
XLogP7.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 57.71
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

5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 129036243
2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene
CID 129036487
5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037507
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-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 134212584
5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
CID 129036686
2-[2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129037506
6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857142
6-[(4-ethoxy-2-fluorophenyl)-difluoromethoxy]-2,3-difluoronaphthalene
CID 139853837
5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036882
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene (CID 129036345) is 5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene is CCOc1ccc(C#Cc2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene?
The InChIKey is GEXQITIDUBCKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F7O2/c1-2-39-23-11-6-19(7-12-23)3-4-20-8-14-25(27(33)15-20)31(37,38)40-24-13-10-22(26(32)18-24)9-5-21-16-28(34)30(36)29(35)17-21/h6-8,10-18H,2H2,1H3.
What are the key properties of 5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene?
5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene has a molecular weight of 554.46 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 129036345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).