dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate

C20H18O5 — CID 126715852

IUPACdimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccccc2)=C(CO)c2ccccc21
InChIInChI=1S/C20H18O5/c1-24-18(22)20(19(23)25-2)16-11-7-6-10-14(16)15(12-21)17(20)13-8-4-3-5-9-13/h3-11,21H,12H2,1-2H3
InChIKeyITKNAXPZOLVKNQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.19
Rot. Bonds4

About dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate

dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate (PubChem CID 126715852) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate
PubChem CID126715852
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Namedimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccccc2)=C(CO)c2ccccc21
InChIInChI=1S/C20H18O5/c1-24-18(22)20(19(23)25-2)16-11-7-6-10-14(16)15(12-21)17(20)13-8-4-3-5-9-13/h3-11,21H,12H2,1-2H3
InChIKeyITKNAXPZOLVKNQ-UHFFFAOYSA-N
XLogP2.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate
CID 126715914
dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate
CID 102308408
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
methyl 1-(2-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate
CID 175165492
methyl hydrogen carbonate;2-phenylphenol
CID 67829227
methyl 9-(9-ethylfluoren-9-yl)fluorene-9-carboxylate
CID 129253051
methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 146684259
dipentyl fluorene-9,9-dicarboxylate
CID 126715860
methyl 9-(ethoxymethyl)fluorene-9-carboxylate
CID 90407926
cyclopenta-1,3-diene;dimethyl 3-phenylindene-1,1-dicarboxylate
CID 174872515
17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid
CID 11152606

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate (CID 126715852) is dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C(c2ccccc2)=C(CO)c2ccccc21.
What is the InChIKey of dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate?
The InChIKey is ITKNAXPZOLVKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-24-18(22)20(19(23)25-2)16-11-7-6-10-14(16)15(12-21)17(20)13-8-4-3-5-9-13/h3-11,21H,12H2,1-2H3.
What are the key properties of dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate?
dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate has a molecular weight of 338.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate is sourced from PubChem (CID 126715852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).