[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one

C50H50O9 — CID 159781668

IUPAC[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one
SMILESCC(=O)Oc1ccccc1.CC(C)=O.COc1ccc(C(C)(C)c2ccc(OC(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H36O6.C8H8O2.C3H6O/c1-38(2,28-11-19-32(42-5)20-12-28)30-15-23-34(24-16-30)44-37(41)45-35-25-17-31(18-26-35)39(3,4)29-13-21-33(22-14-29)43-36(40)27-9-7-6-8-10-27;1-7(9)10-8-5-3-2-4-6-8;1-3(2)4/h6-26H,1-5H3;2-6H,1H3;1-2H3
InChIKeyNHKZUWMWBGDOPB-UHFFFAOYSA-N
MW794.94 g/mol
LogP11.35
Rot. Bonds10

About [4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one

[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one (PubChem CID 159781668) has the molecular formula C50H50O9 and a molecular weight of 794.94 g/mol. Its IUPAC name is [4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one.

Molecular Properties

Compound Name[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one
PubChem CID159781668
Molecular FormulaC50H50O9
Molecular Weight794.94 g/mol
Exact Mass794.35
IUPAC Name[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one
SMILESCC(=O)Oc1ccccc1.CC(C)=O.COc1ccc(C(C)(C)c2ccc(OC(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H36O6.C8H8O2.C3H6O/c1-38(2,28-11-19-32(42-5)20-12-28)30-15-23-34(24-16-30)44-37(41)45-35-25-17-31(18-26-35)39(3,4)29-13-21-33(22-14-29)43-36(40)27-9-7-6-8-10-27;1-7(9)10-8-5-3-2-4-6-8;1-3(2)4/h6-26H,1-5H3;2-6H,1H3;1-2H3
InChIKeyNHKZUWMWBGDOPB-UHFFFAOYSA-N
XLogP11.35
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.94
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one
CID 162200473
[4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate
CID 118177602
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
CID 144741916
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 20730190
methane;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate
CID 157158688
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971
[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate
CID 22081614

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one?
The IUPAC name of [4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one (CID 159781668) is [4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one.
What is the SMILES notation for [4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one?
The canonical SMILES for [4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one is CC(=O)Oc1ccccc1.CC(C)=O.COc1ccc(C(C)(C)c2ccc(OC(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one?
The InChIKey is NHKZUWMWBGDOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36O6.C8H8O2.C3H6O/c1-38(2,28-11-19-32(42-5)20-12-28)30-15-23-34(24-16-30)44-37(41)45-35-25-17-31(18-26-35)39(3,4)29-13-21-33(22-14-29)43-36(40)27-9-7-6-8-10-27;1-7(9)10-8-5-3-2-4-6-8;1-3(2)4/h6-26H,1-5H3;2-6H,1H3;1-2H3.
What are the key properties of [4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one?
[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one has a molecular weight of 794.94 g/mol, XLogP of 11.35, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one is sourced from PubChem (CID 159781668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).