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

C19H15ClFNO3 — CID 1296613

IUPAC3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(F)cc2)n1-c1cc(Cl)ccc1O
InChIInChI=1S/C19H15ClFNO3/c20-13-3-9-18(23)17(11-13)22-15(7-10-19(24)25)6-8-16(22)12-1-4-14(21)5-2-12/h1-6,8-9,11,23H,7,10H2,(H,24,25)
InChIKeyJWZOCTNGWVMNHX-UHFFFAOYSA-N
MW359.78 g/mol
LogP4.66
Rot. Bonds5

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

3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1296613) has the molecular formula C19H15ClFNO3 and a molecular weight of 359.78 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
PubChem CID1296613
Molecular FormulaC19H15ClFNO3
Molecular Weight359.78 g/mol
Exact Mass359.07
IUPAC Name3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(F)cc2)n1-c1cc(Cl)ccc1O
InChIInChI=1S/C19H15ClFNO3/c20-13-3-9-18(23)17(11-13)22-15(7-10-19(24)25)6-8-16(22)12-1-4-14(21)5-2-12/h1-6,8-9,11,23H,7,10H2,(H,24,25)
InChIKeyJWZOCTNGWVMNHX-UHFFFAOYSA-N
XLogP4.66
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 54.66
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-fluorophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid (CID 1296613) is 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(F)cc2)n1-c1cc(Cl)ccc1O.
What is the InChIKey of 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is JWZOCTNGWVMNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO3/c20-13-3-9-18(23)17(11-13)22-15(7-10-19(24)25)6-8-16(22)12-1-4-14(21)5-2-12/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-fluorophenyl)pyrrol-2-yl]propanoic acid?
3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 359.78 g/mol, XLogP of 4.66, 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-fluorophenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1296613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).