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

C22H21NO4 — CID 1316261

IUPAC3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)c1
InChIInChI=1S/C22H21NO4/c1-15-6-8-16(9-7-15)20-12-10-18(11-13-21(24)25)23(20)19-5-3-4-17(14-19)22(26)27-2/h3-10,12,14H,11,13H2,1-2H3,(H,24,25)
InChIKeyNDOOXPGYRJWWKF-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.26
Rot. Bonds6

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

3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1316261) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID1316261
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)c1
InChIInChI=1S/C22H21NO4/c1-15-6-8-16(9-7-15)20-12-10-18(11-13-21(24)25)23(20)19-5-3-4-17(14-19)22(26)27-2/h3-10,12,14H,11,13H2,1-2H3,(H,24,25)
InChIKeyNDOOXPGYRJWWKF-UHFFFAOYSA-N
XLogP4.26
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.26
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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Related Compounds

3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
3-[1-(3-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid
CID 1316795
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 4135491
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266
3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 3643938
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-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid
CID 58305715
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid
CID 18891643

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (CID 1316261) is 3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is COC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)c1.
What is the InChIKey of 3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is NDOOXPGYRJWWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15-6-8-16(9-7-15)20-12-10-18(11-13-21(24)25)23(20)19-5-3-4-17(14-19)22(26)27-2/h3-10,12,14H,11,13H2,1-2H3,(H,24,25).
What are the key properties of 3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 363.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1316261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).