dimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate

C21H20O4Se — CID 15529625

IUPACdimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)c2cc(C)ccc2C(c2ccc(C)cc2)[Se]1
InChIInChI=1S/C21H20O4Se/c1-12-5-8-14(9-6-12)18-15-10-7-13(2)11-16(15)17(20(22)24-3)19(26-18)21(23)25-4/h5-11,18H,1-4H3
InChIKeyRNKPXEXDMHEZJF-UHFFFAOYSA-N
MW415.35 g/mol
LogP3.17
Rot. Bonds3

About dimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate

dimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate (PubChem CID 15529625) has the molecular formula C21H20O4Se and a molecular weight of 415.35 g/mol. Its IUPAC name is dimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate
PubChem CID15529625
Molecular FormulaC21H20O4Se
Molecular Weight415.35 g/mol
Exact Mass416.05
IUPAC Namedimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)c2cc(C)ccc2C(c2ccc(C)cc2)[Se]1
InChIInChI=1S/C21H20O4Se/c1-12-5-8-14(9-6-12)18-15-10-7-13(2)11-16(15)17(20(22)24-3)19(26-18)21(23)25-4/h5-11,18H,1-4H3
InChIKeyRNKPXEXDMHEZJF-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
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CID 15252535
diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate
CID 134983670
dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate
CID 141375602
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate
CID 82572853
methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate
CID 70251232
methyl 3-(2-fluoro-5-methylphenyl)benzoate
CID 75488323
methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate
CID 139991496
tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate
CID 122218204
methyl 2-bromo-5-methylbenzoate
CID 15110996

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate?
The IUPAC name of dimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate (CID 15529625) is dimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)c2cc(C)ccc2C(c2ccc(C)cc2)[Se]1.
What is the InChIKey of dimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate?
The InChIKey is RNKPXEXDMHEZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4Se/c1-12-5-8-14(9-6-12)18-15-10-7-13(2)11-16(15)17(20(22)24-3)19(26-18)21(23)25-4/h5-11,18H,1-4H3.
What are the key properties of dimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate?
dimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate has a molecular weight of 415.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-methyl-1-(4-methylphenyl)-1H-isoselenochromene-3,4-dicarboxylate is sourced from PubChem (CID 15529625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).