3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid

C22H22N2O4 — CID 4010870

IUPAC3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C22H22N2O4/c1-28-20-10-6-5-9-18(20)23-21(25)15-24-17(12-14-22(26)27)11-13-19(24)16-7-3-2-4-8-16/h2-11,13H,12,14-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyDZARDFWHLQDPBP-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.82
Rot. Bonds8

About 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid

3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 4010870) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID4010870
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C22H22N2O4/c1-28-20-10-6-5-9-18(20)23-21(25)15-24-17(12-14-22(26)27)11-13-19(24)16-7-3-2-4-8-16/h2-11,13H,12,14-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyDZARDFWHLQDPBP-UHFFFAOYSA-N
XLogP3.82
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid (CID 4010870) is 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid is COc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1.
What is the InChIKey of 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is DZARDFWHLQDPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-28-20-10-6-5-9-18(20)23-21(25)15-24-17(12-14-22(26)27)11-13-19(24)16-7-3-2-4-8-16/h2-11,13H,12,14-15H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 4010870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).