3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid

C20H17NO6 — CID 155819062

IUPAC3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCOc1cc(-c2c(-c3ccccc3)c[nH]c2C(=O)O)c(OC)c2c1OCO2
InChIInChI=1S/C20H17NO6/c1-24-14-8-12(17(25-2)19-18(14)26-10-27-19)15-13(9-21-16(15)20(22)23)11-6-4-3-5-7-11/h3-9,21H,10H2,1-2H3,(H,22,23)
InChIKeyGMZMDENLVDBQIC-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.79
Rot. Bonds5

About 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid

3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid (PubChem CID 155819062) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid
PubChem CID155819062
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCOc1cc(-c2c(-c3ccccc3)c[nH]c2C(=O)O)c(OC)c2c1OCO2
InChIInChI=1S/C20H17NO6/c1-24-14-8-12(17(25-2)19-18(14)26-10-27-19)15-13(9-21-16(15)20(22)23)11-6-4-3-5-7-11/h3-9,21H,10H2,1-2H3,(H,22,23)
InChIKeyGMZMDENLVDBQIC-UHFFFAOYSA-N
XLogP3.79
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137331756
4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole
CID 91973332
methyl 4-(4-methoxyphenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 10946734
2,6-dimethoxy-3-phenylbenzoic acid
CID 68897922
4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
CID 125039043
4,9-dimethoxybenzo[f][1,3]benzodioxole
CID 12558262
2-(2,5-dimethoxy-4-phenylphenyl)acetic acid
CID 4270797
9-methoxy-8-phenyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 134910771
(E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 16767189
3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324954
4-methoxy-1-phenylnaphthalene-2-carboxylic acid
CID 12870686
ethyl 4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137331754

Frequently Asked Questions

What is the IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid (CID 155819062) is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid is COc1cc(-c2c(-c3ccccc3)c[nH]c2C(=O)O)c(OC)c2c1OCO2.
What is the InChIKey of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is GMZMDENLVDBQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-24-14-8-12(17(25-2)19-18(14)26-10-27-19)15-13(9-21-16(15)20(22)23)11-6-4-3-5-7-11/h3-9,21H,10H2,1-2H3,(H,22,23).
What are the key properties of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid?
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 367.36 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 155819062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).