dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate

C16H17NO7 — CID 135008756

IUPACdimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(O)C(=O)N(Cc2ccc(C)cc2)C1(O)C(=O)OC
InChIInChI=1S/C16H17NO7/c1-9-4-6-10(7-5-9)8-17-13(19)12(18)11(14(20)23-2)16(17,22)15(21)24-3/h4-7,18,22H,8H2,1-3H3
InChIKeyWQMITBOKNMPMLG-UHFFFAOYSA-N
MW335.31 g/mol
LogP0.18
Rot. Bonds4

About dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate

dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate (PubChem CID 135008756) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate
PubChem CID135008756
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Namedimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(O)C(=O)N(Cc2ccc(C)cc2)C1(O)C(=O)OC
InChIInChI=1S/C16H17NO7/c1-9-4-6-10(7-5-9)8-17-13(19)12(18)11(14(20)23-2)16(17,22)15(21)24-3/h4-7,18,22H,8H2,1-3H3
InChIKeyWQMITBOKNMPMLG-UHFFFAOYSA-N
XLogP0.18
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate
CID 14964516
Dimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate
CID 54741018
Dimethyl 1-[(4-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate
CID 135003993
Dimethyl 2,4-dihydroxy-1-(naphthalen-1-ylmethyl)-5-oxopyrrole-2,3-dicarboxylate
CID 135004002
dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 11759398
diethyl 1-benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-2,3-dicarboxylate
CID 54686981
trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate
CID 54713492
diethyl (2R)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 54728158
diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 54728159
diethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate
CID 134098332
Dimethyl 4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxopyridine-2,3-dicarboxylate
CID 177637218

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate (CID 135008756) is dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate is COC(=O)C1=C(O)C(=O)N(Cc2ccc(C)cc2)C1(O)C(=O)OC.
What is the InChIKey of dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate?
The InChIKey is WQMITBOKNMPMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO7/c1-9-4-6-10(7-5-9)8-17-13(19)12(18)11(14(20)23-2)16(17,22)15(21)24-3/h4-7,18,22H,8H2,1-3H3.
What are the key properties of dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate?
dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate has a molecular weight of 335.31 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate is sourced from PubChem (CID 135008756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).