3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

C23H23NO5 — CID 4135491

IUPAC3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1O
InChIInChI=1S/C23H23NO5/c1-3-29-23(28)19-11-8-18(14-21(19)25)24-17(10-13-22(26)27)9-12-20(24)16-6-4-15(2)5-7-16/h4-9,11-12,14,25H,3,10,13H2,1-2H3,(H,26,27)
InChIKeyVWMPYQSPFRXTMU-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.35
Rot. Bonds7

About 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 4135491) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID4135491
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1O
InChIInChI=1S/C23H23NO5/c1-3-29-23(28)19-11-8-18(14-21(19)25)24-17(10-13-22(26)27)9-12-20(24)16-6-4-15(2)5-7-16/h4-9,11-12,14,25H,3,10,13H2,1-2H3,(H,26,27)
InChIKeyVWMPYQSPFRXTMU-UHFFFAOYSA-N
XLogP4.35
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 4624927
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266
3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1316261
3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46181191
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate
CID 6981494
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 3643938
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate
CID 4642881

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (CID 4135491) is 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1O.
What is the InChIKey of 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is VWMPYQSPFRXTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-3-29-23(28)19-11-8-18(14-21(19)25)24-17(10-13-22(26)27)9-12-20(24)16-6-4-15(2)5-7-16/h4-9,11-12,14,25H,3,10,13H2,1-2H3,(H,26,27).
What are the key properties of 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 393.44 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 4135491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).