[2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate

C23H24O6 — CID 138714708

IUPAC[2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)(C)C)cc1C1(OC(C)=O)C(=O)C2=CCCC=C2C1=O
InChIInChI=1S/C23H24O6/c1-13(24)28-19-11-10-15(22(3,4)5)12-18(19)23(29-14(2)25)20(26)16-8-6-7-9-17(16)21(23)27/h8-12H,6-7H2,1-5H3
InChIKeyVIUHOXYNFYZCPE-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.47
Rot. Bonds3

About [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate

[2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate (PubChem CID 138714708) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate.

Molecular Properties

Compound Name[2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate
PubChem CID138714708
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name[2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)(C)C)cc1C1(OC(C)=O)C(=O)C2=CCCC=C2C1=O
InChIInChI=1S/C23H24O6/c1-13(24)28-19-11-10-15(22(3,4)5)12-18(19)23(29-14(2)25)20(26)16-8-6-7-9-17(16)21(23)27/h8-12H,6-7H2,1-5H3
InChIKeyVIUHOXYNFYZCPE-UHFFFAOYSA-N
XLogP3.47
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-propionic acid 4-benzoyl-2-(2-methyl-allyl)-phenyl ester
CID 14010388
2,2-Dimethyl-propionic acid 2-allyl-4-benzoyl-phenyl ester
CID 14010389
2,2-Dimethyl-propionic acid 4-benzoyl-2-(1-methyl-allyl)-phenyl ester
CID 14010390
(5-Acetyl-2-ethoxyphenyl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2103114
7-Methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methyl-2-oxobutyl)chromen-2-one
CID 168269709
[3-(5,5-Dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate
CID 46904828
[3-(5,5-Dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate
CID 46904840
2,2-Dimethyl-propionic acid 4-benzoyl-2-(1-carboxy-ethyl)-phenyl ester
CID 14010396
Ethyl 2-[4-(6,8-ditert-butyl-2-oxochromene-3-carbonyl)phenoxy]-2-methylpropanoate
CID 141511136
[4-(7-Methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate
CID 14332453
[2-(2,2-Dimethylchromen-6-yl)-2-oxoethyl] acetate
CID 15172603
[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate
CID 10685934

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate?
The IUPAC name of [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate (CID 138714708) is [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate.
What is the SMILES notation for [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate?
The canonical SMILES for [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate is CC(=O)Oc1ccc(C(C)(C)C)cc1C1(OC(C)=O)C(=O)C2=CCCC=C2C1=O.
What is the InChIKey of [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate?
The InChIKey is VIUHOXYNFYZCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-13(24)28-19-11-10-15(22(3,4)5)12-18(19)23(29-14(2)25)20(26)16-8-6-7-9-17(16)21(23)27/h8-12H,6-7H2,1-5H3.
What are the key properties of [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate?
[2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate has a molecular weight of 396.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-4-tert-butylphenyl] acetate is sourced from PubChem (CID 138714708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).