3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid

C16H15ClFNO4 — CID 59805695

IUPAC3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid
SMILESCOC(=O)c1cccn1C(C)(Cc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H15ClFNO4/c1-16(15(21)22,9-10-5-6-12(18)11(17)8-10)19-7-3-4-13(19)14(20)23-2/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyKXTUTZHLDBJYAZ-UHFFFAOYSA-N
MW339.75 g/mol
LogP3.11
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid

3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid (PubChem CID 59805695) has the molecular formula C16H15ClFNO4 and a molecular weight of 339.75 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid
PubChem CID59805695
Molecular FormulaC16H15ClFNO4
Molecular Weight339.75 g/mol
Exact Mass339.07
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid
SMILESCOC(=O)c1cccn1C(C)(Cc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H15ClFNO4/c1-16(15(21)22,9-10-5-6-12(18)11(17)8-10)19-7-3-4-13(19)14(20)23-2/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyKXTUTZHLDBJYAZ-UHFFFAOYSA-N
XLogP3.11
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid (CID 59805695) is 3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid is COC(=O)c1cccn1C(C)(Cc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid?
The InChIKey is KXTUTZHLDBJYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO4/c1-16(15(21)22,9-10-5-6-12(18)11(17)8-10)19-7-3-4-13(19)14(20)23-2/h3-8H,9H2,1-2H3,(H,21,22).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid?
3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid has a molecular weight of 339.75 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-(2-methoxycarbonylpyrrol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 59805695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).