[2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone

C41H24Cl2F6O4 — CID 153031509

IUPAC[2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(Cl)cccc1Oc1ccc(C(c2ccc(Oc3cccc(Cl)c3C(=O)c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C41H24Cl2F6O4/c42-31-13-7-15-33(35(31)37(50)25-9-3-1-4-10-25)52-29-21-17-27(18-22-29)39(40(44,45)46,41(47,48)49)28-19-23-30(24-20-28)53-34-16-8-14-32(43)36(34)38(51)26-11-5-2-6-12-26/h1-24H
InChIKeyVDXABPJFMUYIJZ-UHFFFAOYSA-N
MW765.53 g/mol
LogP12.45
Rot. Bonds10

About [2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone

[2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone (PubChem CID 153031509) has the molecular formula C41H24Cl2F6O4 and a molecular weight of 765.53 g/mol. Its IUPAC name is [2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone
PubChem CID153031509
Molecular FormulaC41H24Cl2F6O4
Molecular Weight765.53 g/mol
Exact Mass764.10
IUPAC Name[2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(Cl)cccc1Oc1ccc(C(c2ccc(Oc3cccc(Cl)c3C(=O)c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C41H24Cl2F6O4/c42-31-13-7-15-33(35(31)37(50)25-9-3-1-4-10-25)52-29-21-17-27(18-22-29)39(40(44,45)46,41(47,48)49)28-19-23-30(24-20-28)53-34-16-8-14-32(43)36(34)38(51)26-11-5-2-6-12-26/h1-24H
InChIKeyVDXABPJFMUYIJZ-UHFFFAOYSA-N
XLogP12.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.53
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-[2-[4-[4-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-chlorophenyl)methanone
CID 58795328
[4-[2-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 175364335
[4-[4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 59648952
bis[4-(2-phenoxyphenoxy)phenyl]methanone
CID 19849453
(4-chlorophenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 59816947
4-(2-carbamothioyl-3-chlorophenoxy)benzamide
CID 62495878
4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid
CID 22908500
4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid
CID 14832329
3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline
CID 21463822
2-(4-bromophenoxy)-6-chlorobenzamide
CID 62500569
bis(4-methylphenyl)methanone;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157198968
[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
CID 158568545

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone?
The IUPAC name of [2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone (CID 153031509) is [2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone.
What is the SMILES notation for [2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone?
The canonical SMILES for [2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone is O=C(c1ccccc1)c1c(Cl)cccc1Oc1ccc(C(c2ccc(Oc3cccc(Cl)c3C(=O)c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone?
The InChIKey is VDXABPJFMUYIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24Cl2F6O4/c42-31-13-7-15-33(35(31)37(50)25-9-3-1-4-10-25)52-29-21-17-27(18-22-29)39(40(44,45)46,41(47,48)49)28-19-23-30(24-20-28)53-34-16-8-14-32(43)36(34)38(51)26-11-5-2-6-12-26/h1-24H.
What are the key properties of [2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone?
[2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone has a molecular weight of 765.53 g/mol, XLogP of 12.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone is sourced from PubChem (CID 153031509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).