[4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone

C46H34O4S — CID 21026461

IUPAC[4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Sc3ccc(-c4ccc(C)c(C(=O)c5ccc(Oc6ccc(Oc7ccccc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C46H34O4S/c1-31-8-11-34(12-9-31)45(47)35-18-28-43(29-19-35)51-42-26-16-33(17-27-42)37-13-10-32(2)44(30-37)46(48)36-14-20-39(21-15-36)50-41-24-22-40(23-25-41)49-38-6-4-3-5-7-38/h3-30H,1-2H3
InChIKeyZYTGEYBHZMCQNC-UHFFFAOYSA-N
MW682.84 g/mol
LogP12.17
Rot. Bonds11

About [4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone

[4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone (PubChem CID 21026461) has the molecular formula C46H34O4S and a molecular weight of 682.84 g/mol. Its IUPAC name is [4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone
PubChem CID21026461
Molecular FormulaC46H34O4S
Molecular Weight682.84 g/mol
Exact Mass682.22
IUPAC Name[4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Sc3ccc(-c4ccc(C)c(C(=O)c5ccc(Oc6ccc(Oc7ccccc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C46H34O4S/c1-31-8-11-34(12-9-31)45(47)35-18-28-43(29-19-35)51-42-26-16-33(17-27-42)37-13-10-32(2)44(30-37)46(48)36-14-20-39(21-15-36)50-41-24-22-40(23-25-41)49-38-6-4-3-5-7-38/h3-30H,1-2H3
InChIKeyZYTGEYBHZMCQNC-UHFFFAOYSA-N
XLogP12.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.84
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methylphenoxy)-3-(p-tolylsulfanyl)naphthalene-1,4-dione
CID 54752788
6-Methoxy-3-thiahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4(9),5,7,12,14,16(24),17,19,21-undecaen-10-one
CID 12174415
(4-Methylphenyl)-[4-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-methyl-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 20820736
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 57737974
1-[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 58203131
[4-(4-Methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone
CID 58690157
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58693255
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-methyl-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58693258
3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid
CID 58693264
CID 58693268
CID 58693268
[4-[4-[4-(4-Fluorobenzoyl)phenyl]-3-(4-phenoxybenzoyl)phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769510
[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]-(4-methylphenyl)methanone
CID 58769531

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone (CID 21026461) is [4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(Sc3ccc(-c4ccc(C)c(C(=O)c5ccc(Oc6ccc(Oc7ccccc7)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone?
The InChIKey is ZYTGEYBHZMCQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34O4S/c1-31-8-11-34(12-9-31)45(47)35-18-28-43(29-19-35)51-42-26-16-33(17-27-42)37-13-10-32(2)44(30-37)46(48)36-14-20-39(21-15-36)50-41-24-22-40(23-25-41)49-38-6-4-3-5-7-38/h3-30H,1-2H3.
What are the key properties of [4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone?
[4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone has a molecular weight of 682.84 g/mol, XLogP of 12.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 21026461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).