1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone

C26H18F6O5 — CID 163885683

IUPAC1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone
SMILESCC(=O)c1cc(OCc2ccc(OC(F)=C(F)F)cc2)cc(OCc2ccc(OC(F)=C(F)F)cc2)c1
InChIInChI=1S/C26H18F6O5/c1-15(33)18-10-21(34-13-16-2-6-19(7-3-16)36-25(31)23(27)28)12-22(11-18)35-14-17-4-8-20(9-5-17)37-26(32)24(29)30/h2-12H,13-14H2,1H3
InChIKeyPXCSOZNCNIFCAM-UHFFFAOYSA-N
MW524.41 g/mol
LogP7.88
Rot. Bonds11

About 1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone

1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone (PubChem CID 163885683) has the molecular formula C26H18F6O5 and a molecular weight of 524.41 g/mol. Its IUPAC name is 1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone
PubChem CID163885683
Molecular FormulaC26H18F6O5
Molecular Weight524.41 g/mol
Exact Mass524.11
IUPAC Name1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone
SMILESCC(=O)c1cc(OCc2ccc(OC(F)=C(F)F)cc2)cc(OCc2ccc(OC(F)=C(F)F)cc2)c1
InChIInChI=1S/C26H18F6O5/c1-15(33)18-10-21(34-13-16-2-6-19(7-3-16)36-25(31)23(27)28)12-22(11-18)35-14-17-4-8-20(9-5-17)37-26(32)24(29)30/h2-12H,13-14H2,1H3
InChIKeyPXCSOZNCNIFCAM-UHFFFAOYSA-N
XLogP7.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.41
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
1-(3-methyl-5-phenylmethoxyphenyl)ethanone
CID 67988335
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006
5-[[4-[(3,5-dicarbonochloridoylphenoxy)methyl]phenyl]methoxy]benzene-1,3-dicarbonyl chloride
CID 10816271
5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758764
1-[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]ethanone
CID 14597431
1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone
CID 142213591
2-[4-[(3-acetylphenoxy)methyl]phenyl]acetic acid
CID 105344808
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57234047

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone?
The IUPAC name of 1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone (CID 163885683) is 1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone?
The canonical SMILES for 1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone is CC(=O)c1cc(OCc2ccc(OC(F)=C(F)F)cc2)cc(OCc2ccc(OC(F)=C(F)F)cc2)c1.
What is the InChIKey of 1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone?
The InChIKey is PXCSOZNCNIFCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6O5/c1-15(33)18-10-21(34-13-16-2-6-19(7-3-16)36-25(31)23(27)28)12-22(11-18)35-14-17-4-8-20(9-5-17)37-26(32)24(29)30/h2-12H,13-14H2,1H3.
What are the key properties of 1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone?
1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone has a molecular weight of 524.41 g/mol, XLogP of 7.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone is sourced from PubChem (CID 163885683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).