1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid

C25H27NO6 — CID 59325205

IUPAC1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid
SMILESCCOC(=O)CCc1cc(OC)c(OC)c(-n2c(C)cc(C(=O)O)c2-c2ccccc2)c1
InChIInChI=1S/C25H27NO6/c1-5-32-22(27)12-11-17-14-20(24(31-4)21(15-17)30-3)26-16(2)13-19(25(28)29)23(26)18-9-7-6-8-10-18/h6-10,13-15H,5,11-12H2,1-4H3,(H,28,29)
InChIKeyOLVXUFFPEQMHDV-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.66
Rot. Bonds9

About 1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid

1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid (PubChem CID 59325205) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid
PubChem CID59325205
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid
SMILESCCOC(=O)CCc1cc(OC)c(OC)c(-n2c(C)cc(C(=O)O)c2-c2ccccc2)c1
InChIInChI=1S/C25H27NO6/c1-5-32-22(27)12-11-17-14-20(24(31-4)21(15-17)30-3)26-16(2)13-19(25(28)29)23(26)18-9-7-6-8-10-18/h6-10,13-15H,5,11-12H2,1-4H3,(H,28,29)
InChIKeyOLVXUFFPEQMHDV-UHFFFAOYSA-N
XLogP4.66
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dimethoxy-5-methoxycarbonylphenyl)-5-methyl-2-phenylpyrrole-3-carboxylic acid
CID 59324615
ethyl 3-(3-amino-4,5-dimethoxyphenyl)propanoate
CID 59324566
2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid
CID 68665139
ethyl 3-(3-amino-4-ethoxy-5-methoxyphenyl)propanoate
CID 143526710
ethyl 1-(3-methoxyphenyl)-5-methyl-2-phenylpyrrole-3-carboxylate
CID 59324439
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
ethyl 1-[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]piperidine-4-carboxylate
CID 18272515
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776265
naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8779641
ethyl butanoate;phthalic acid
CID 175043682
ethyl 3-[4-amino-3-[2-(2-methoxyphenyl)ethynyl]phenyl]propanoate
CID 142738568
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid (CID 59325205) is 1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid is CCOC(=O)CCc1cc(OC)c(OC)c(-n2c(C)cc(C(=O)O)c2-c2ccccc2)c1.
What is the InChIKey of 1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid?
The InChIKey is OLVXUFFPEQMHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-5-32-22(27)12-11-17-14-20(24(31-4)21(15-17)30-3)26-16(2)13-19(25(28)29)23(26)18-9-7-6-8-10-18/h6-10,13-15H,5,11-12H2,1-4H3,(H,28,29).
What are the key properties of 1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid?
1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid has a molecular weight of 437.49 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-ethoxy-3-oxopropyl)-2,3-dimethoxyphenyl]-5-methyl-2-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 59325205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).