4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid

C18H19NO6 — CID 10521433

IUPAC4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid
SMILESCOC(=O)CCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C(=O)O
InChIInChI=1S/C18H19NO6/c1-11-15(17(21)22)13(8-9-14(20)24-2)16(19-11)18(23)25-10-12-6-4-3-5-7-12/h3-7,19H,8-10H2,1-2H3,(H,21,22)
InChIKeyXQNVGYRVGYTQEH-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.48
Rot. Bonds7

About 4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid

4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid (PubChem CID 10521433) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid
PubChem CID10521433
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid
SMILESCOC(=O)CCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C(=O)O
InChIInChI=1S/C18H19NO6/c1-11-15(17(21)22)13(8-9-14(20)24-2)16(19-11)18(23)25-10-12-6-4-3-5-7-12/h3-7,19H,8-10H2,1-2H3,(H,21,22)
InChIKeyXQNVGYRVGYTQEH-UHFFFAOYSA-N
XLogP2.48
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 10741130
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate
CID 123350306
benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10055672
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10747108
2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 11125590
benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 134869718
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 13220947
benzyl 5-[hydroxy-(5-oxooxolan-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 11798686
benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 67584303
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid (CID 10521433) is 4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid is COC(=O)CCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is XQNVGYRVGYTQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-11-15(17(21)22)13(8-9-14(20)24-2)16(19-11)18(23)25-10-12-6-4-3-5-7-12/h3-7,19H,8-10H2,1-2H3,(H,21,22).
What are the key properties of 4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid?
4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 10521433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).