6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene

C31H19F7O2S — CID 134408848

IUPAC6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene
SMILESC/C=C/COc1ccc2cc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)sc2c1
InChIInChI=1S/C31H19F7O2S/c1-2-3-10-39-20-6-4-18-14-29(41-28(18)16-20)31(37,38)40-21-7-9-22(25(33)15-21)17-5-8-23(24(32)11-17)19-12-26(34)30(36)27(35)13-19/h2-9,11-16H,10H2,1H3/b3-2+
InChIKeyBWCVMPSBHVJRBD-NSCUHMNNSA-N
MW588.54 g/mol
LogP10.01
Rot. Bonds8

About 6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene

6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene (PubChem CID 134408848) has the molecular formula C31H19F7O2S and a molecular weight of 588.54 g/mol. Its IUPAC name is 6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene.

Molecular Properties

Compound Name6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene
PubChem CID134408848
Molecular FormulaC31H19F7O2S
Molecular Weight588.54 g/mol
Exact Mass588.10
IUPAC Name6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene
SMILESC/C=C/COc1ccc2cc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)sc2c1
InChIInChI=1S/C31H19F7O2S/c1-2-3-10-39-20-6-4-18-14-29(41-28(18)16-20)31(37,38)40-21-7-9-22(25(33)15-21)17-5-8-23(24(32)11-17)19-12-26(34)30(36)27(35)13-19/h2-9,11-16H,10H2,1H3/b3-2+
InChIKeyBWCVMPSBHVJRBD-NSCUHMNNSA-N
XLogP10.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 58383440
6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856044
6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene
CID 139855515
6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
CID 146335320
4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol
CID 146335120
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
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-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde
CID 122500654
3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 118900691
2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene
CID 118592783
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene
CID 118592657
5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59328200

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene?
The IUPAC name of 6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene (CID 134408848) is 6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene.
What is the SMILES notation for 6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene?
The canonical SMILES for 6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene is C/C=C/COc1ccc2cc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)sc2c1.
What is the InChIKey of 6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene?
The InChIKey is BWCVMPSBHVJRBD-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H19F7O2S/c1-2-3-10-39-20-6-4-18-14-29(41-28(18)16-20)31(37,38)40-21-7-9-22(25(33)15-21)17-5-8-23(24(32)11-17)19-12-26(34)30(36)27(35)13-19/h2-9,11-16H,10H2,1H3/b3-2+.
What are the key properties of 6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene?
6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene has a molecular weight of 588.54 g/mol, XLogP of 10.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene is sourced from PubChem (CID 134408848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).