3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate

C21H20NO4- — CID 7111572

IUPAC3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate
SMILESCOc1ccc(OC)c(-n2c(CCC(=O)[O-])ccc2-c2ccccc2)c1
InChIInChI=1S/C21H21NO4/c1-25-17-10-12-20(26-2)19(14-17)22-16(9-13-21(23)24)8-11-18(22)15-6-4-3-5-7-15/h3-8,10-12,14H,9,13H2,1-2H3,(H,23,24)/p-1
InChIKeyBQKWQDBMBIQCJD-UHFFFAOYSA-M
MW350.39 g/mol
LogP2.84
Rot. Bonds7

About 3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate

3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate (PubChem CID 7111572) has the molecular formula C21H20NO4- and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate.

Molecular Properties

Compound Name3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate
PubChem CID7111572
Molecular FormulaC21H20NO4-
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate
SMILESCOc1ccc(OC)c(-n2c(CCC(=O)[O-])ccc2-c2ccccc2)c1
InChIInChI=1S/C21H21NO4/c1-25-17-10-12-20(26-2)19(14-17)22-16(9-13-21(23)24)8-11-18(22)15-6-4-3-5-7-15/h3-8,10-12,14H,9,13H2,1-2H3,(H,23,24)/p-1
InChIKeyBQKWQDBMBIQCJD-UHFFFAOYSA-M
XLogP2.84
TPSA63.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.84
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-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166311
3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate
CID 6977888
3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166310
4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol
CID 167585397
3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate
CID 6974962
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 1016312
3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate
CID 6981494
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrol-2-yl]propanoate
CID 3638718
3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1260833
1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 5210323

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate?
The IUPAC name of 3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate (CID 7111572) is 3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate.
What is the SMILES notation for 3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate?
The canonical SMILES for 3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate is COc1ccc(OC)c(-n2c(CCC(=O)[O-])ccc2-c2ccccc2)c1.
What is the InChIKey of 3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate?
The InChIKey is BQKWQDBMBIQCJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21NO4/c1-25-17-10-12-20(26-2)19(14-17)22-16(9-13-21(23)24)8-11-18(22)15-6-4-3-5-7-15/h3-8,10-12,14H,9,13H2,1-2H3,(H,23,24)/p-1.
What are the key properties of 3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate?
3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate has a molecular weight of 350.39 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate is sourced from PubChem (CID 7111572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).