tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate

C28H26O7 — CID 134833199

IUPACtert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate
SMILESCC(=O)Oc1cc(C2(C(=O)OC(C)(C)C)Cc3ccccc3C2=O)c(OC(C)=O)c2ccccc12
InChIInChI=1S/C28H26O7/c1-16(29)33-23-14-22(24(34-17(2)30)21-13-9-8-12-20(21)23)28(26(32)35-27(3,4)5)15-18-10-6-7-11-19(18)25(28)31/h6-14H,15H2,1-5H3
InChIKeyISJIKFGVFHIVBL-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate

tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate (PubChem CID 134833199) has the molecular formula C28H26O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate
PubChem CID134833199
Molecular FormulaC28H26O7
Molecular Weight474.51 g/mol
Exact Mass474.17
IUPAC Nametert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate
SMILESCC(=O)Oc1cc(C2(C(=O)OC(C)(C)C)Cc3ccccc3C2=O)c(OC(C)=O)c2ccccc12
InChIInChI=1S/C28H26O7/c1-16(29)33-23-14-22(24(34-17(2)30)21-13-9-8-12-20(21)23)28(26(32)35-27(3,4)5)15-18-10-6-7-11-19(18)25(28)31/h6-14H,15H2,1-5H3
InChIKeyISJIKFGVFHIVBL-UHFFFAOYSA-N
XLogP4.71
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate (CID 134833199) is tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate is CC(=O)Oc1cc(C2(C(=O)OC(C)(C)C)Cc3ccccc3C2=O)c(OC(C)=O)c2ccccc12.
What is the InChIKey of tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate?
The InChIKey is ISJIKFGVFHIVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O7/c1-16(29)33-23-14-22(24(34-17(2)30)21-13-9-8-12-20(21)23)28(26(32)35-27(3,4)5)15-18-10-6-7-11-19(18)25(28)31/h6-14H,15H2,1-5H3.
What are the key properties of tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate?
tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 134833199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).