ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate

C45H40O8 — CID 69131345

IUPACethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1(O)Cc1ccccc1.CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=O
InChIInChI=1S/C26H24O4.C19H16O4/c1-3-30-25(27)24-23(19-12-8-5-9-13-19)21-15-14-20(29-2)16-22(21)26(24,28)17-18-10-6-4-7-11-18;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/h4-16,28H,3,17H2,1-2H3;4-11H,3H2,1-2H3
InChIKeyZJSUGQKUFLRYLM-UHFFFAOYSA-N
MW708.81 g/mol
LogP7.76
Rot. Bonds10

About ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate

ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate (PubChem CID 69131345) has the molecular formula C45H40O8 and a molecular weight of 708.81 g/mol. Its IUPAC name is ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate
PubChem CID69131345
Molecular FormulaC45H40O8
Molecular Weight708.81 g/mol
Exact Mass708.27
IUPAC Nameethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1(O)Cc1ccccc1.CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=O
InChIInChI=1S/C26H24O4.C19H16O4/c1-3-30-25(27)24-23(19-12-8-5-9-13-19)21-15-14-20(29-2)16-22(21)26(24,28)17-18-10-6-4-7-11-18;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/h4-16,28H,3,17H2,1-2H3;4-11H,3H2,1-2H3
InChIKeyZJSUGQKUFLRYLM-UHFFFAOYSA-N
XLogP7.76
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate
CID 102411940
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 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
2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide
CID 11697915
ethyl 3-oxo-1-phenyl-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]indene-2-carboxylate
CID 139204494
1-cyclohexyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylic acid
CID 11588635
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate (CID 69131345) is ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate is CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1(O)Cc1ccccc1.CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=O.
What is the InChIKey of ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate?
The InChIKey is ZJSUGQKUFLRYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4.C19H16O4/c1-3-30-25(27)24-23(19-12-8-5-9-13-19)21-15-14-20(29-2)16-22(21)26(24,28)17-18-10-6-4-7-11-18;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/h4-16,28H,3,17H2,1-2H3;4-11H,3H2,1-2H3.
What are the key properties of ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate?
ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate has a molecular weight of 708.81 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-1-hydroxy-6-methoxy-3-phenylindene-2-carboxylate;ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate is sourced from PubChem (CID 69131345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).