diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate

C34H32O5 — CID 59398601

IUPACdiethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(c(-c3ccccc3)c(-c3ccccc3)c(CO)c2-c2ccccc2)C1
InChIInChI=1S/C34H32O5/c1-3-38-32(36)34(33(37)39-4-2)20-26-27(21-34)30(24-16-10-6-11-17-24)31(25-18-12-7-13-19-25)28(22-35)29(26)23-14-8-5-9-15-23/h5-19,35H,3-4,20-22H2,1-2H3
InChIKeyYNFAYCCPGZLHDU-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.39
Rot. Bonds8

About diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate

diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 59398601) has the molecular formula C34H32O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate
PubChem CID59398601
Molecular FormulaC34H32O5
Molecular Weight520.63 g/mol
Exact Mass520.22
IUPAC Namediethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(c(-c3ccccc3)c(-c3ccccc3)c(CO)c2-c2ccccc2)C1
InChIInChI=1S/C34H32O5/c1-3-38-32(36)34(33(37)39-4-2)20-26-27(21-34)30(24-16-10-6-11-17-24)31(25-18-12-7-13-19-25)28(22-35)29(26)23-14-8-5-9-15-23/h5-19,35H,3-4,20-22H2,1-2H3
InChIKeyYNFAYCCPGZLHDU-UHFFFAOYSA-N
XLogP6.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate?
The IUPAC name of diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate (CID 59398601) is diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2c(c(-c3ccccc3)c(-c3ccccc3)c(CO)c2-c2ccccc2)C1.
What is the InChIKey of diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate?
The InChIKey is YNFAYCCPGZLHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O5/c1-3-38-32(36)34(33(37)39-4-2)20-26-27(21-34)30(24-16-10-6-11-17-24)31(25-18-12-7-13-19-25)28(22-35)29(26)23-14-8-5-9-15-23/h5-19,35H,3-4,20-22H2,1-2H3.
What are the key properties of diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate?
diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 520.63 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(hydroxymethyl)-4,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 59398601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).