3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid

C20H18ClNO3 — CID 1016312

IUPAC3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1Cl
InChIInChI=1S/C20H18ClNO3/c1-25-19-11-8-16(13-17(19)21)22-15(9-12-20(23)24)7-10-18(22)14-5-3-2-4-6-14/h2-8,10-11,13H,9,12H2,1H3,(H,23,24)
InChIKeyHDVKGLSGYRJSCJ-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.82
Rot. Bonds6

About 3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid

3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 1016312) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID1016312
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1Cl
InChIInChI=1S/C20H18ClNO3/c1-25-19-11-8-16(13-17(19)21)22-15(9-12-20(23)24)7-10-18(22)14-5-3-2-4-6-14/h2-8,10-11,13H,9,12H2,1H3,(H,23,24)
InChIKeyHDVKGLSGYRJSCJ-UHFFFAOYSA-N
XLogP4.82
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid (CID 1016312) is 3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid is COc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1Cl.
What is the InChIKey of 3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is HDVKGLSGYRJSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-25-19-11-8-16(13-17(19)21)22-15(9-12-20(23)24)7-10-18(22)14-5-3-2-4-6-14/h2-8,10-11,13H,9,12H2,1H3,(H,23,24).
What are the key properties of 3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 355.82 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1016312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).