3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid

C18H20N2O10 — CID 11048137

IUPAC3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
SMILESCOC(=O)c1c(OC)c(-c2c(OC)c(C(=O)OC)n(C)c2C(=O)O)c(C(=O)O)n1C
InChIInChI=1S/C18H20N2O10/c1-19-9(15(21)22)7(13(27-3)11(19)17(25)29-5)8-10(16(23)24)20(2)12(14(8)28-4)18(26)30-6/h1-6H3,(H,21,22)(H,23,24)
InChIKeyNQHFGKQLVSFXKI-UHFFFAOYSA-N
MW424.36 g/mol
LogP1.02
Rot. Bonds7

About 3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid

3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 11048137) has the molecular formula C18H20N2O10 and a molecular weight of 424.36 g/mol. Its IUPAC name is 3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
PubChem CID11048137
Molecular FormulaC18H20N2O10
Molecular Weight424.36 g/mol
Exact Mass424.11
IUPAC Name3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
SMILESCOC(=O)c1c(OC)c(-c2c(OC)c(C(=O)OC)n(C)c2C(=O)O)c(C(=O)O)n1C
InChIInChI=1S/C18H20N2O10/c1-19-9(15(21)22)7(13(27-3)11(19)17(25)29-5)8-10(16(23)24)20(2)12(14(8)28-4)18(26)30-6/h1-6H3,(H,21,22)(H,23,24)
InChIKeyNQHFGKQLVSFXKI-UHFFFAOYSA-N
XLogP1.02
TPSA155.52 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 ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid (CID 11048137) is 3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid is COC(=O)c1c(OC)c(-c2c(OC)c(C(=O)OC)n(C)c2C(=O)O)c(C(=O)O)n1C.
What is the InChIKey of 3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is NQHFGKQLVSFXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O10/c1-19-9(15(21)22)7(13(27-3)11(19)17(25)29-5)8-10(16(23)24)20(2)12(14(8)28-4)18(26)30-6/h1-6H3,(H,21,22)(H,23,24).
What are the key properties of 3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid?
3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 424.36 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 11048137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).