dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate

C18H20N2O10 — CID 11004400

IUPACdimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2c(C(=O)OC)[nH]c(C(=O)OC)c2OC)c1OC
InChIInChI=1S/C18H20N2O10/c1-25-13-7(9(15(21)27-3)19-11(13)17(23)29-5)8-10(16(22)28-4)20-12(14(8)26-2)18(24)30-6/h19-20H,1-6H3
InChIKeyLGLIQOWSKCPJSN-UHFFFAOYSA-N
MW424.36 g/mol
LogP1.17
Rot. Bonds7

About dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate

dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate (PubChem CID 11004400) has the molecular formula C18H20N2O10 and a molecular weight of 424.36 g/mol. Its IUPAC name is dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate
PubChem CID11004400
Molecular FormulaC18H20N2O10
Molecular Weight424.36 g/mol
Exact Mass424.11
IUPAC Namedimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2c(C(=O)OC)[nH]c(C(=O)OC)c2OC)c1OC
InChIInChI=1S/C18H20N2O10/c1-25-13-7(9(15(21)27-3)19-11(13)17(23)29-5)8-10(16(22)28-4)20-12(14(8)26-2)18(24)30-6/h19-20H,1-6H3
InChIKeyLGLIQOWSKCPJSN-UHFFFAOYSA-N
XLogP1.17
TPSA155.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate (CID 11004400) is dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate is COC(=O)c1[nH]c(C(=O)OC)c(-c2c(C(=O)OC)[nH]c(C(=O)OC)c2OC)c1OC.
What is the InChIKey of dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate?
The InChIKey is LGLIQOWSKCPJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O10/c1-25-13-7(9(15(21)27-3)19-11(13)17(23)29-5)8-10(16(22)28-4)20-12(14(8)26-2)18(24)30-6/h19-20H,1-6H3.
What are the key properties of dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate?
dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate has a molecular weight of 424.36 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 11004400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).