[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one

C33H32O6 — CID 162200473

IUPAC[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one
SMILESCC(C)=O.Cc1ccc(C(C)(C)c2ccc(OC(=O)Oc3cccc(OC(=O)c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C30H26O5.C3H6O/c1-21-12-14-23(15-13-21)30(2,3)24-16-18-25(19-17-24)34-29(32)35-27-11-7-10-26(20-27)33-28(31)22-8-5-4-6-9-22;1-3(2)4/h4-20H,1-3H3;1-2H3
InChIKeyZRNAODFCJOEMSI-UHFFFAOYSA-N
MW524.61 g/mol
LogP7.71
Rot. Bonds6

About [3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one

[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one (PubChem CID 162200473) has the molecular formula C33H32O6 and a molecular weight of 524.61 g/mol. Its IUPAC name is [3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one.

Molecular Properties

Compound Name[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one
PubChem CID162200473
Molecular FormulaC33H32O6
Molecular Weight524.61 g/mol
Exact Mass524.22
IUPAC Name[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one
SMILESCC(C)=O.Cc1ccc(C(C)(C)c2ccc(OC(=O)Oc3cccc(OC(=O)c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C30H26O5.C3H6O/c1-21-12-14-23(15-13-21)30(2,3)24-16-18-25(19-17-24)34-29(32)35-27-11-7-10-26(20-27)33-28(31)22-8-5-4-6-9-22;1-3(2)4/h4-20H,1-3H3;1-2H3
InChIKeyZRNAODFCJOEMSI-UHFFFAOYSA-N
XLogP7.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
CID 144741916
[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one
CID 159781668
[4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate
CID 118177602
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate
CID 20745872
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 22898067
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
phenyl 2-hydroxy-5-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]benzoate
CID 21184977

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one?
The IUPAC name of [3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one (CID 162200473) is [3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one.
What is the SMILES notation for [3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one?
The canonical SMILES for [3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one is CC(C)=O.Cc1ccc(C(C)(C)c2ccc(OC(=O)Oc3cccc(OC(=O)c4ccccc4)c3)cc2)cc1.
What is the InChIKey of [3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one?
The InChIKey is ZRNAODFCJOEMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O5.C3H6O/c1-21-12-14-23(15-13-21)30(2,3)24-16-18-25(19-17-24)34-29(32)35-27-11-7-10-26(20-27)33-28(31)22-8-5-4-6-9-22;1-3(2)4/h4-20H,1-3H3;1-2H3.
What are the key properties of [3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one?
[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one has a molecular weight of 524.61 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one is sourced from PubChem (CID 162200473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).