5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene

C31H17F9O — CID 129037454

IUPAC5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
SMILESC=CCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C31H17F9O/c1-2-3-4-17-5-8-21(24(32)11-17)19-7-10-23(27(35)14-19)31(39,40)41-20-15-25(33)22(26(34)16-20)9-6-18-12-28(36)30(38)29(37)13-18/h2,5,7-8,10-16H,1,3-4H2
InChIKeyVALKDSCUZMMUJU-UHFFFAOYSA-N
MW576.46 g/mol
LogP8.97
Rot. Bonds7

About 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene

5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene (PubChem CID 129037454) has the molecular formula C31H17F9O and a molecular weight of 576.46 g/mol. Its IUPAC name is 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene.

Molecular Properties

Compound Name5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
PubChem CID129037454
Molecular FormulaC31H17F9O
Molecular Weight576.46 g/mol
Exact Mass576.11
IUPAC Name5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
SMILESC=CCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C31H17F9O/c1-2-3-4-17-5-8-21(24(32)11-17)19-7-10-23(27(35)14-19)31(39,40)41-20-15-25(33)22(26(34)16-20)9-6-18-12-28(36)30(38)29(37)13-18/h2,5,7-8,10-16H,1,3-4H2
InChIKeyVALKDSCUZMMUJU-UHFFFAOYSA-N
XLogP8.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.46
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

Analyze 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene with MolForge

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Related Compounds

5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037337
5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036266
5-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036864
5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 129036359
5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037327
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388
5-[4-[4-[difluoro-[2-fluoro-4-[(E)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 145464313
4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene
CID 126626790
6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole
CID 146335240
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
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-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329443

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene?
The IUPAC name of 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene (CID 129037454) is 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene.
What is the SMILES notation for 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene?
The canonical SMILES for 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene is C=CCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene?
The InChIKey is VALKDSCUZMMUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F9O/c1-2-3-4-17-5-8-21(24(32)11-17)19-7-10-23(27(35)14-19)31(39,40)41-20-15-25(33)22(26(34)16-20)9-6-18-12-28(36)30(38)29(37)13-18/h2,5,7-8,10-16H,1,3-4H2.
What are the key properties of 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene?
5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene has a molecular weight of 576.46 g/mol, XLogP of 8.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene is sourced from PubChem (CID 129037454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).