4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid

C21H19NO4 — CID 3582066

IUPAC4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C21H19NO4/c1-3-26-21(25)18-13-19(15-7-5-4-6-8-15)22(14(18)2)17-11-9-16(10-12-17)20(23)24/h4-13H,3H2,1-2H3,(H,23,24)
InChIKeyBUJVUPVCMDIDAQ-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.33
Rot. Bonds5

About 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid

4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid (PubChem CID 3582066) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid
PubChem CID3582066
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C21H19NO4/c1-3-26-21(25)18-13-19(15-7-5-4-6-8-15)22(14(18)2)17-11-9-16(10-12-17)20(23)24/h4-13H,3H2,1-2H3,(H,23,24)
InChIKeyBUJVUPVCMDIDAQ-UHFFFAOYSA-N
XLogP4.33
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid (CID 3582066) is 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid is CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid?
The InChIKey is BUJVUPVCMDIDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-3-26-21(25)18-13-19(15-7-5-4-6-8-15)22(14(18)2)17-11-9-16(10-12-17)20(23)24/h4-13H,3H2,1-2H3,(H,23,24).
What are the key properties of 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid?
4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 3582066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).