2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone

C29H16Cl8O4 — CID 14048238

IUPAC2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone
SMILESO=C(c1ccc(Oc2ccc(C(Cl)(Cl)c3ccc(Oc4ccc(C(=O)C(Cl)(Cl)Cl)cc4)cc3)cc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C29H16Cl8O4/c30-27(31,19-5-13-23(14-6-19)40-21-9-1-17(2-10-21)25(38)28(32,33)34)20-7-15-24(16-8-20)41-22-11-3-18(4-12-22)26(39)29(35,36)37/h1-16H
InChIKeyUPKOFFIYPFOOBM-UHFFFAOYSA-N
MW712.07 g/mol
LogP11.06
Rot. Bonds8

About 2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone

2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone (PubChem CID 14048238) has the molecular formula C29H16Cl8O4 and a molecular weight of 712.07 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone
PubChem CID14048238
Molecular FormulaC29H16Cl8O4
Molecular Weight712.07 g/mol
Exact Mass707.86
IUPAC Name2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone
SMILESO=C(c1ccc(Oc2ccc(C(Cl)(Cl)c3ccc(Oc4ccc(C(=O)C(Cl)(Cl)Cl)cc4)cc3)cc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C29H16Cl8O4/c30-27(31,19-5-13-23(14-6-19)40-21-9-1-17(2-10-21)25(38)28(32,33)34)20-7-15-24(16-8-20)41-22-11-3-18(4-12-22)26(39)29(35,36)37/h1-16H
InChIKeyUPKOFFIYPFOOBM-UHFFFAOYSA-N
XLogP11.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.07
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one
CID 20643573
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
4-[dichloro(phenyl)methyl]benzoic acid
CID 57006403
1-(trichloromethyl)-4-[4-(trichloromethyl)phenoxy]benzene
CID 14093485
2,2-dimethyl-1-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenyl]propan-1-one
CID 155206857
2,2,2-trichloro-1-(4-ethylphenyl)ethanone
CID 11054111
3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid
CID 88840278
1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone
CID 143560267
4-(4-carbamoylphenoxy)benzamide
CID 156597124
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
4-phenoxybenzoic acid;hydrochloride
CID 70385625

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone (CID 14048238) is 2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone is O=C(c1ccc(Oc2ccc(C(Cl)(Cl)c3ccc(Oc4ccc(C(=O)C(Cl)(Cl)Cl)cc4)cc3)cc2)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone?
The InChIKey is UPKOFFIYPFOOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Cl8O4/c30-27(31,19-5-13-23(14-6-19)40-21-9-1-17(2-10-21)25(38)28(32,33)34)20-7-15-24(16-8-20)41-22-11-3-18(4-12-22)26(39)29(35,36)37/h1-16H.
What are the key properties of 2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone?
2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone has a molecular weight of 712.07 g/mol, XLogP of 11.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[4-[4-[dichloro-[4-[4-(2,2,2-trichloroacetyl)phenoxy]phenyl]methyl]phenoxy]phenyl]ethanone is sourced from PubChem (CID 14048238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).