ethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate

C41H40O8 — CID 69132241

IUPACethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=O.CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1C(C)(C)O
InChIInChI=1S/C22H24O4.C19H16O4/c1-5-26-21(23)19-18(14-9-7-6-8-10-14)16-12-11-15(25-4)13-17(16)20(19)22(2,3)24;1-3-23-19(21)17-16(12-7-5-4-6-8-12)14-10-9-13(22-2)11-15(14)18(17)20/h6-13,20,24H,5H2,1-4H3;4-11H,3H2,1-2H3
InChIKeyFJVUZHJYOAJVFE-UHFFFAOYSA-N
MW660.76 g/mol
LogP7.18
Rot. Bonds9

About ethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate

ethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate (PubChem CID 69132241) has the molecular formula C41H40O8 and a molecular weight of 660.76 g/mol. Its IUPAC name is ethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate
PubChem CID69132241
Molecular FormulaC41H40O8
Molecular Weight660.76 g/mol
Exact Mass660.27
IUPAC Nameethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=O.CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1C(C)(C)O
InChIInChI=1S/C22H24O4.C19H16O4/c1-5-26-21(23)19-18(14-9-7-6-8-10-14)16-12-11-15(25-4)13-17(16)20(19)22(2,3)24;1-3-23-19(21)17-16(12-7-5-4-6-8-12)14-10-9-13(22-2)11-15(14)18(17)20/h6-13,20,24H,5H2,1-4H3;4-11H,3H2,1-2H3
InChIKeyFJVUZHJYOAJVFE-UHFFFAOYSA-N
XLogP7.18
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.76
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate
CID 69131345
ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate
CID 102411940
ethyl 6-methoxy-1-morpholin-4-yl-3-phenyl-1H-indene-2-carboxylate
CID 11603303
methyl 5-methoxy-1-oxo-3-phenylindene-2-carboxylate
CID 102078584
ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate
CID 139201220
ethyl 3-oxo-1-phenyl-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]indene-2-carboxylate
CID 139204494
ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite
CID 87708805
ethyl 5-(2-morpholin-4-ylethoxy)-3-oxo-1-phenylindene-2-carboxylate
CID 68697506
3,8-dimethoxy-5,10-diphenylindeno[2,1-a]indene
CID 101491428
ethyl 1-methylidene-3-phenylindene-2-carboxylate
CID 25050658
ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate
CID 132582739
ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate
CID 102235999

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate (CID 69132241) is ethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate is CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=O.CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1C(C)(C)O.
What is the InChIKey of ethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate?
The InChIKey is FJVUZHJYOAJVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4.C19H16O4/c1-5-26-21(23)19-18(14-9-7-6-8-10-14)16-12-11-15(25-4)13-17(16)20(19)22(2,3)24;1-3-23-19(21)17-16(12-7-5-4-6-8-12)14-10-9-13(22-2)11-15(14)18(17)20/h6-13,20,24H,5H2,1-4H3;4-11H,3H2,1-2H3.
What are the key properties of ethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate?
ethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate has a molecular weight of 660.76 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxypropan-2-yl)-6-methoxy-3-phenyl-1H-indene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate is sourced from PubChem (CID 69132241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).