diethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate

C26H28O8 — CID 24814295

IUPACdiethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate
SMILESCCOC(=O)OCC1=C(c2ccccc2OC)c2ccccc2C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H28O8/c1-5-31-23(27)26(24(28)32-6-2)19-14-10-8-12-17(19)22(18-13-9-11-15-21(18)30-4)20(26)16-34-25(29)33-7-3/h8-15H,5-7,16H2,1-4H3
InChIKeySCRKEDUADIJNJC-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.05
Rot. Bonds9

About diethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate

diethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate (PubChem CID 24814295) has the molecular formula C26H28O8 and a molecular weight of 468.50 g/mol. Its IUPAC name is diethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate
PubChem CID24814295
Molecular FormulaC26H28O8
Molecular Weight468.50 g/mol
Exact Mass468.18
IUPAC Namediethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate
SMILESCCOC(=O)OCC1=C(c2ccccc2OC)c2ccccc2C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H28O8/c1-5-31-23(27)26(24(28)32-6-2)19-14-10-8-12-17(19)22(18-13-9-11-15-21(18)30-4)20(26)16-34-25(29)33-7-3/h8-15H,5-7,16H2,1-4H3
InChIKeySCRKEDUADIJNJC-UHFFFAOYSA-N
XLogP4.05
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 139070715
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ethyl 2-amino-5-(2-methoxyphenyl)-4-methylthiophene-3-carboxylate
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ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate
CID 122386021
diethyl 3-(2-methoxyphenyl)-4,9b-dihydro-1H-cyclopenta[c]chromene-2,2-dicarboxylate
CID 102293136
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
CID 158400302
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
ethyl 3-(2-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 57356240
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate?
The IUPAC name of diethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate (CID 24814295) is diethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate is CCOC(=O)OCC1=C(c2ccccc2OC)c2ccccc2C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate?
The InChIKey is SCRKEDUADIJNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O8/c1-5-31-23(27)26(24(28)32-6-2)19-14-10-8-12-17(19)22(18-13-9-11-15-21(18)30-4)20(26)16-34-25(29)33-7-3/h8-15H,5-7,16H2,1-4H3.
What are the key properties of diethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate?
diethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate has a molecular weight of 468.50 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(ethoxycarbonyloxymethyl)-3-(2-methoxyphenyl)indene-1,1-dicarboxylate is sourced from PubChem (CID 24814295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).