1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid

C22H21NO6 — CID 59324615

IUPAC1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid
SMILESCOC(=O)c1cc(OC)c(OC)c(-n2c(C)cc(C(=O)O)c2-c2ccccc2)c1
InChIInChI=1S/C22H21NO6/c1-13-10-16(21(24)25)19(14-8-6-5-7-9-14)23(13)17-11-15(22(26)29-4)12-18(27-2)20(17)28-3/h5-12H,1-4H3,(H,24,25)
InChIKeyZCPFQTNOWMFFDG-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.95
Rot. Bonds6

About 1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid

1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid (PubChem CID 59324615) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid
PubChem CID59324615
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid
SMILESCOC(=O)c1cc(OC)c(OC)c(-n2c(C)cc(C(=O)O)c2-c2ccccc2)c1
InChIInChI=1S/C22H21NO6/c1-13-10-16(21(24)25)19(14-8-6-5-7-9-14)23(13)17-11-15(22(26)29-4)12-18(27-2)20(17)28-3/h5-12H,1-4H3,(H,24,25)
InChIKeyZCPFQTNOWMFFDG-UHFFFAOYSA-N
XLogP3.95
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid
CID 59325205
methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 18958757
ethyl 1-(3-methoxyphenyl)-5-methyl-2-phenylpyrrole-3-carboxylate
CID 59324439
2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid
CID 68665139
methyl 3-hydroxy-5-methoxy-4-(2-methoxyphenoxy)benzoate
CID 10040701
2-methoxy-3-(3-methoxycarbonylphenyl)benzoic acid
CID 53227096
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
4-methoxy-1-phenylnaphthalene-2-carboxylic acid
CID 12870686
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
CID 117100492
methyl 4-(2-hydroxyethoxy)-3,5-dimethoxybenzoate
CID 122501384

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid (CID 59324615) is 1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid is COC(=O)c1cc(OC)c(OC)c(-n2c(C)cc(C(=O)O)c2-c2ccccc2)c1.
What is the InChIKey of 1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid?
The InChIKey is ZCPFQTNOWMFFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-13-10-16(21(24)25)19(14-8-6-5-7-9-14)23(13)17-11-15(22(26)29-4)12-18(27-2)20(17)28-3/h5-12H,1-4H3,(H,24,25).
What are the key properties of 1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid?
1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid has a molecular weight of 395.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 59324615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).