methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate

C22H16N2O6 — CID 135403232

IUPACmethyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NC(=O)c3c(-c4ccc(C(=O)OC)cc4)[nH]c(O)c32)cc1
InChIInChI=1S/C22H16N2O6/c1-29-21(27)13-7-3-11(4-8-13)17-15-16(20(26)23-17)18(24-19(15)25)12-5-9-14(10-6-12)22(28)30-2/h3-10,23,26H,1-2H3
InChIKeyQHGCEXKCQMMECV-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.95
Rot. Bonds4

About methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate

methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate (PubChem CID 135403232) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate
PubChem CID135403232
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Namemethyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NC(=O)c3c(-c4ccc(C(=O)OC)cc4)[nH]c(O)c32)cc1
InChIInChI=1S/C22H16N2O6/c1-29-21(27)13-7-3-11(4-8-13)17-15-16(20(26)23-17)18(24-19(15)25)12-5-9-14(10-6-12)22(28)30-2/h3-10,23,26H,1-2H3
InChIKeyQHGCEXKCQMMECV-UHFFFAOYSA-N
XLogP2.95
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate with MolForge

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Related Compounds

1-(4-ethylphenyl)-3-hydroxy-4-(4-methylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one
CID 155119154
methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate
CID 15528443
2-chloro-5-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzenesulfonic acid
CID 136683471
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
methyl 4-[2-(4-methoxyphenyl)-1H-indol-3-yl]benzoate
CID 71517932
CID 170307924
CID 170307924
methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate
CID 54751202
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate
CID 122204693

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate (CID 135403232) is methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc(C2=NC(=O)c3c(-c4ccc(C(=O)OC)cc4)[nH]c(O)c32)cc1.
What is the InChIKey of methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate?
The InChIKey is QHGCEXKCQMMECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c1-29-21(27)13-7-3-11(4-8-13)17-15-16(20(26)23-17)18(24-19(15)25)12-5-9-14(10-6-12)22(28)30-2/h3-10,23,26H,1-2H3.
What are the key properties of methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate?
methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate has a molecular weight of 404.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 135403232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).