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

C15H14ClNO7 — CID 54741018

IUPACdimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2Cl)C1(O)C(=O)OC
InChIInChI=1S/C15H14ClNO7/c1-23-13(20)10-11(18)12(19)17(15(10,22)14(21)24-2)7-8-5-3-4-6-9(8)16/h3-6,18,22H,7H2,1-2H3
InChIKeyHJRNIJCAQXRKPU-UHFFFAOYSA-N
MW355.73 g/mol
LogP0.53
Rot. Bonds4

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

dimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate (PubChem CID 54741018) has the molecular formula C15H14ClNO7 and a molecular weight of 355.73 g/mol. Its IUPAC name is dimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate
PubChem CID54741018
Molecular FormulaC15H14ClNO7
Molecular Weight355.73 g/mol
Exact Mass355.05
IUPAC Namedimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2Cl)C1(O)C(=O)OC
InChIInChI=1S/C15H14ClNO7/c1-23-13(20)10-11(18)12(19)17(15(10,22)14(21)24-2)7-8-5-3-4-6-9(8)16/h3-6,18,22H,7H2,1-2H3
InChIKeyHJRNIJCAQXRKPU-UHFFFAOYSA-N
XLogP0.53
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.73
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[(2-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737684
Dimethyl 1-[(2-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
CID 135003783
Dimethyl 1-[(4-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate
CID 135003993
Dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate
CID 135008756

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate (CID 54741018) is dimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate is COC(=O)C1=C(O)C(=O)N(Cc2ccccc2Cl)C1(O)C(=O)OC.
What is the InChIKey of dimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate?
The InChIKey is HJRNIJCAQXRKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO7/c1-23-13(20)10-11(18)12(19)17(15(10,22)14(21)24-2)7-8-5-3-4-6-9(8)16/h3-6,18,22H,7H2,1-2H3.
What are the key properties of dimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate?
dimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate has a molecular weight of 355.73 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-5-oxopyrrole-2,3-dicarboxylate is sourced from PubChem (CID 54741018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).