[4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate

C34H30O7 — CID 23454592

IUPAC[4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C(=O)c2ccc(Oc3ccc(C(=O)c4cc(C)c(OC(C)=O)c(C)c4)cc3)cc2)cc1C
InChIInChI=1S/C34H30O7/c1-19-15-27(16-20(2)33(19)39-23(5)35)31(37)25-7-11-29(12-8-25)41-30-13-9-26(10-14-30)32(38)28-17-21(3)34(22(4)18-28)40-24(6)36/h7-18H,1-6H3
InChIKeyVETIKTOEKBTERB-UHFFFAOYSA-N
MW550.61 g/mol
LogP7.03
Rot. Bonds8

About [4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate

[4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate (PubChem CID 23454592) has the molecular formula C34H30O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is [4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate
PubChem CID23454592
Molecular FormulaC34H30O7
Molecular Weight550.61 g/mol
Exact Mass550.20
IUPAC Name[4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C(=O)c2ccc(Oc3ccc(C(=O)c4cc(C)c(OC(C)=O)c(C)c4)cc3)cc2)cc1C
InChIInChI=1S/C34H30O7/c1-19-15-27(16-20(2)33(19)39-23(5)35)31(37)25-7-11-29(12-8-25)41-30-13-9-26(10-14-30)32(38)28-17-21(3)34(22(4)18-28)40-24(6)36/h7-18H,1-6H3
InChIKeyVETIKTOEKBTERB-UHFFFAOYSA-N
XLogP7.03
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-acetyl-5-[4-[4-(4-methylphenoxy)phenoxy]benzoyl]phenyl]ethanone
CID 118516092
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 22389585
[4-(3,5-dimethylbenzoyl)phenyl] acetate
CID 24723053
bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 159619159
bis[4-[4-(3,5-dimethylphenoxy)phenoxy]phenyl]methanone
CID 118474101
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
[3,5-bis(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 11571089
[4-[3-[4-(4-methylbenzoyl)phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90192164
(4-methylphenyl)-[4-[4-[4-[(4-methylphenyl)methyl]phenoxy]phenoxy]phenyl]methanone
CID 58983765
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate (CID 23454592) is [4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate is CC(=O)Oc1c(C)cc(C(=O)c2ccc(Oc3ccc(C(=O)c4cc(C)c(OC(C)=O)c(C)c4)cc3)cc2)cc1C.
What is the InChIKey of [4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate?
The InChIKey is VETIKTOEKBTERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O7/c1-19-15-27(16-20(2)33(19)39-23(5)35)31(37)25-7-11-29(12-8-25)41-30-13-9-26(10-14-30)32(38)28-17-21(3)34(22(4)18-28)40-24(6)36/h7-18H,1-6H3.
What are the key properties of [4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate?
[4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate has a molecular weight of 550.61 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 23454592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).