3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate

C22H20NO4- — CID 6981494

IUPAC3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate
SMILESCCOC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccccc2)cc1
InChIInChI=1S/C22H21NO4/c1-2-27-22(26)17-8-10-18(11-9-17)23-19(13-15-21(24)25)12-14-20(23)16-6-4-3-5-7-16/h3-12,14H,2,13,15H2,1H3,(H,24,25)/p-1
InChIKeyXDYDHJYULJWBKP-UHFFFAOYSA-M
MW362.41 g/mol
LogP3.00
Rot. Bonds7

About 3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate

3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate (PubChem CID 6981494) has the molecular formula C22H20NO4- and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate.

Molecular Properties

Compound Name3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate
PubChem CID6981494
Molecular FormulaC22H20NO4-
Molecular Weight362.41 g/mol
Exact Mass362.14
IUPAC Name3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate
SMILESCCOC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccccc2)cc1
InChIInChI=1S/C22H21NO4/c1-2-27-22(26)17-8-10-18(11-9-17)23-19(13-15-21(24)25)12-14-20(23)16-6-4-3-5-7-16/h3-12,14H,2,13,15H2,1H3,(H,24,25)/p-1
InChIKeyXDYDHJYULJWBKP-UHFFFAOYSA-M
XLogP3.00
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
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-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate
CID 4642881
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 4624927
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate
CID 7111572
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 4135491
ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate
CID 4763682
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
CID 101336364
ethyl 4-azulen-2-ylbenzoate
CID 122206706

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate?
The IUPAC name of 3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate (CID 6981494) is 3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate.
What is the SMILES notation for 3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate?
The canonical SMILES for 3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate is CCOC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccccc2)cc1.
What is the InChIKey of 3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate?
The InChIKey is XDYDHJYULJWBKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21NO4/c1-2-27-22(26)17-8-10-18(11-9-17)23-19(13-15-21(24)25)12-14-20(23)16-6-4-3-5-7-16/h3-12,14H,2,13,15H2,1H3,(H,24,25)/p-1.
What are the key properties of 3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate?
3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate has a molecular weight of 362.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate is sourced from PubChem (CID 6981494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).