3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid

C19H15Cl2NO3 — CID 3949350

IUPAC3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1cc(Cl)ccc1O
InChIInChI=1S/C19H15Cl2NO3/c20-13-3-1-12(2-4-13)16-8-6-15(7-10-19(24)25)22(16)17-11-14(21)5-9-18(17)23/h1-6,8-9,11,23H,7,10H2,(H,24,25)
InChIKeyVRHFMXKGANGABJ-UHFFFAOYSA-N
MW376.24 g/mol
LogP5.17
Rot. Bonds5

About 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid

3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 3949350) has the molecular formula C19H15Cl2NO3 and a molecular weight of 376.24 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
PubChem CID3949350
Molecular FormulaC19H15Cl2NO3
Molecular Weight376.24 g/mol
Exact Mass375.04
IUPAC Name3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1cc(Cl)ccc1O
InChIInChI=1S/C19H15Cl2NO3/c20-13-3-1-12(2-4-13)16-8-6-15(7-10-19(24)25)22(16)17-11-14(21)5-9-18(17)23/h1-6,8-9,11,23H,7,10H2,(H,24,25)
InChIKeyVRHFMXKGANGABJ-UHFFFAOYSA-N
XLogP5.17
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.24
LogP ≤ 55.17
H-Bond Donors ≤ 52
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-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid (CID 3949350) is 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1cc(Cl)ccc1O.
What is the InChIKey of 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is VRHFMXKGANGABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO3/c20-13-3-1-12(2-4-13)16-8-6-15(7-10-19(24)25)22(16)17-11-14(21)5-9-18(17)23/h1-6,8-9,11,23H,7,10H2,(H,24,25).
What are the key properties of 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 376.24 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 3949350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).