[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone

C118H109F3O14S2 — CID 158042854

IUPAC[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone
SMILESCOc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)cc1.COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.COc1ccc(C(C)(c2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C30H25F3O3.C30H28O3.2C29H28O4S/c1-20-4-6-21(7-5-20)28(34)22-8-14-26(15-9-22)36-27-18-12-24(13-19-27)29(2,30(31,32)33)23-10-16-25(35-3)17-11-23;1-21-5-7-22(8-6-21)29(31)23-9-15-27(16-10-23)33-28-19-13-25(14-20-28)30(2,3)24-11-17-26(32-4)18-12-24;2*1-21-5-17-27(18-6-21)34(30,31)28-19-15-26(16-20-28)33-25-13-9-23(10-14-25)29(2,3)22-7-11-24(32-4)12-8-22/h4-19H,1-3H3;5-20H,1-4H3;2*5-20H,1-4H3
InChIKeyFIOGFILUIJSSAL-UHFFFAOYSA-N
MW1872.28 g/mol
LogP29.16
Rot. Bonds28

About [4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone

[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone (PubChem CID 158042854) has the molecular formula C118H109F3O14S2 and a molecular weight of 1872.28 g/mol. Its IUPAC name is [4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone
PubChem CID158042854
Molecular FormulaC118H109F3O14S2
Molecular Weight1872.28 g/mol
Exact Mass1870.72
IUPAC Name[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone
SMILESCOc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)cc1.COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.COc1ccc(C(C)(c2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C30H25F3O3.C30H28O3.2C29H28O4S/c1-20-4-6-21(7-5-20)28(34)22-8-14-26(15-9-22)36-27-18-12-24(13-19-27)29(2,30(31,32)33)23-10-16-25(35-3)17-11-23;1-21-5-7-22(8-6-21)29(31)23-9-15-27(16-10-23)33-28-19-13-25(14-20-28)30(2,3)24-11-17-26(32-4)18-12-24;2*1-21-5-17-27(18-6-21)34(30,31)28-19-15-26(16-20-28)33-25-13-9-23(10-14-25)29(2,3)22-7-11-24(32-4)12-8-22/h4-19H,1-3H3;5-20H,1-4H3;2*5-20H,1-4H3
InChIKeyFIOGFILUIJSSAL-UHFFFAOYSA-N
XLogP29.16
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001872.28
LogP ≤ 529.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze [4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone?
The IUPAC name of [4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone (CID 158042854) is [4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone.
What is the SMILES notation for [4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone?
The canonical SMILES for [4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone is COc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)cc1.COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.COc1ccc(C(C)(c2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of [4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone?
The InChIKey is FIOGFILUIJSSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3O3.C30H28O3.2C29H28O4S/c1-20-4-6-21(7-5-20)28(34)22-8-14-26(15-9-22)36-27-18-12-24(13-19-27)29(2,30(31,32)33)23-10-16-25(35-3)17-11-23;1-21-5-7-22(8-6-21)29(31)23-9-15-27(16-10-23)33-28-19-13-25(14-20-28)30(2,3)24-11-17-26(32-4)18-12-24;2*1-21-5-17-27(18-6-21)34(30,31)28-19-15-26(16-20-28)33-25-13-9-23(10-14-25)29(2,3)22-7-11-24(32-4)12-8-22/h4-19H,1-3H3;5-20H,1-4H3;2*5-20H,1-4H3.
What are the key properties of [4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone?
[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone has a molecular weight of 1872.28 g/mol, XLogP of 29.16, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;bis(1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene);(4-methylphenyl)-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone is sourced from PubChem (CID 158042854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).