(4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone

C52H38O5S — CID 21026457

IUPAC(4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone
SMILESCOc1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(Sc5ccc(C)cc5)cc4)cc3C(=O)c3ccc(Oc4ccc(Oc5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H38O5S/c1-35-8-29-47(30-9-35)58-48-31-18-36(19-32-48)41-20-33-49(37-10-12-38(13-11-37)51(53)39-14-21-42(55-2)22-15-39)50(34-41)52(54)40-16-23-44(24-17-40)57-46-27-25-45(26-28-46)56-43-6-4-3-5-7-43/h3-34H,1-2H3
InChIKeyCNPCXMMYZQRJMF-UHFFFAOYSA-N
MW774.94 g/mol
LogP13.54
Rot. Bonds13

About (4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone

(4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone (PubChem CID 21026457) has the molecular formula C52H38O5S and a molecular weight of 774.94 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone
PubChem CID21026457
Molecular FormulaC52H38O5S
Molecular Weight774.94 g/mol
Exact Mass774.24
IUPAC Name(4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone
SMILESCOc1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(Sc5ccc(C)cc5)cc4)cc3C(=O)c3ccc(Oc4ccc(Oc5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H38O5S/c1-35-8-29-47(30-9-35)58-48-31-18-36(19-32-48)41-20-33-49(37-10-12-38(13-11-37)51(53)39-14-21-42(55-2)22-15-39)50(34-41)52(54)40-16-23-44(24-17-40)57-46-27-25-45(26-28-46)56-43-6-4-3-5-7-43/h3-34H,1-2H3
InChIKeyCNPCXMMYZQRJMF-UHFFFAOYSA-N
XLogP13.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.94
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[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
[4-[4-[4-(4-Fluorobenzoyl)phenyl]-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769543

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone?
The IUPAC name of (4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone (CID 21026457) is (4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone is COc1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(Sc5ccc(C)cc5)cc4)cc3C(=O)c3ccc(Oc4ccc(Oc5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone?
The InChIKey is CNPCXMMYZQRJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38O5S/c1-35-8-29-47(30-9-35)58-48-31-18-36(19-32-48)41-20-33-49(37-10-12-38(13-11-37)51(53)39-14-21-42(55-2)22-15-39)50(34-41)52(54)40-16-23-44(24-17-40)57-46-27-25-45(26-28-46)56-43-6-4-3-5-7-43/h3-34H,1-2H3.
What are the key properties of (4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone?
(4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone has a molecular weight of 774.94 g/mol, XLogP of 13.54, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone is sourced from PubChem (CID 21026457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).