1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene

C36H25F7O2 — CID 11050400

IUPAC1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene
SMILESCC/C(=C(/c1ccc(OCc2ccccc2)cc1)c1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1)c1ccccc1
InChIInChI=1S/C36H25F7O2/c1-2-28(23-11-7-4-8-12-23)29(24-13-17-26(18-14-24)44-21-22-9-5-3-6-10-22)25-15-19-27(20-16-25)45-35-33(39)31(37)30(36(41,42)43)32(38)34(35)40/h3-20H,2,21H2,1H3/b29-28+
InChIKeyCEXVMOAINXOXGQ-ZQHSETAFSA-N
MW622.58 g/mol
LogP11.00
Rot. Bonds9

About 1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene

1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene (PubChem CID 11050400) has the molecular formula C36H25F7O2 and a molecular weight of 622.58 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene
PubChem CID11050400
Molecular FormulaC36H25F7O2
Molecular Weight622.58 g/mol
Exact Mass622.17
IUPAC Name1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene
SMILESCC/C(=C(/c1ccc(OCc2ccccc2)cc1)c1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1)c1ccccc1
InChIInChI=1S/C36H25F7O2/c1-2-28(23-11-7-4-8-12-23)29(24-13-17-26(18-14-24)44-21-22-9-5-3-6-10-22)25-15-19-27(20-16-25)45-35-33(39)31(37)30(36(41,42)43)32(38)34(35)40/h3-20H,2,21H2,1H3/b29-28+
InChIKeyCEXVMOAINXOXGQ-ZQHSETAFSA-N
XLogP11.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Halfenprox
CID 10140464
Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067125
4,4'-Diethoxybiphenyl
CID 617993
4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl
CID 20654145
4,4'''-Bis((2-butyloctyl)oxy)-1,1':4',1'':4'',1'''-quaterphenyl
CID 86734
4,4'-[(1z)-1-(4-Ethoxyphenyl)but-1-Ene-1,2-Diyl]diphenol
CID 46205471
4,4',4''-(1-Vinyl-2-ylidene)trianisole
CID 81543
1,1',1'',1'''-(1,2-Ethenediylidene)tetrakis(4-methoxybenzene)
CID 24797
Benzene, 1,1'-(1,2-ethanediyl)bis(3-phenoxy-
CID 3046200
Benzene, 1-ethoxy-2,3-difluoro-4-((trans,trans)-4'-propyl(1,1'-bicyclohexyl)-4-yl)-
CID 11417199
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-pentylcyclohexyl)-
CID 17884194
3~4~-Ethoxy-3~2~,3~3~-difluoro-1~4~-propyl-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~-hexahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 18681376

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene (CID 11050400) is 1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene is CC/C(=C(/c1ccc(OCc2ccccc2)cc1)c1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1)c1ccccc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene?
The InChIKey is CEXVMOAINXOXGQ-ZQHSETAFSA-N. The full InChI is InChI=1S/C36H25F7O2/c1-2-28(23-11-7-4-8-12-23)29(24-13-17-26(18-14-24)44-21-22-9-5-3-6-10-22)25-15-19-27(20-16-25)45-35-33(39)31(37)30(36(41,42)43)32(38)34(35)40/h3-20H,2,21H2,1H3/b29-28+.
What are the key properties of 1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene?
1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene has a molecular weight of 622.58 g/mol, XLogP of 11.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene is sourced from PubChem (CID 11050400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).