4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid

C15H14ClFN2O4 — CID 174173793

IUPAC4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCNC(=O)c1[nH]c(C(=O)O)cc1OCCc1ccc(Cl)cc1F
InChIInChI=1S/C15H14ClFN2O4/c1-18-14(20)13-12(7-11(19-13)15(21)22)23-5-4-8-2-3-9(16)6-10(8)17/h2-3,6-7,19H,4-5H2,1H3,(H,18,20)(H,21,22)
InChIKeyQREFVOJDFVZNPJ-UHFFFAOYSA-N
MW340.74 g/mol
LogP2.49
Rot. Bonds6

About 4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid

4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 174173793) has the molecular formula C15H14ClFN2O4 and a molecular weight of 340.74 g/mol. Its IUPAC name is 4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID174173793
Molecular FormulaC15H14ClFN2O4
Molecular Weight340.74 g/mol
Exact Mass340.06
IUPAC Name4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCNC(=O)c1[nH]c(C(=O)O)cc1OCCc1ccc(Cl)cc1F
InChIInChI=1S/C15H14ClFN2O4/c1-18-14(20)13-12(7-11(19-13)15(21)22)23-5-4-8-2-3-9(16)6-10(8)17/h2-3,6-7,19H,4-5H2,1H3,(H,18,20)(H,21,22)
InChIKeyQREFVOJDFVZNPJ-UHFFFAOYSA-N
XLogP2.49
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.74
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid (CID 174173793) is 4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid is CNC(=O)c1[nH]c(C(=O)O)cc1OCCc1ccc(Cl)cc1F.
What is the InChIKey of 4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is QREFVOJDFVZNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O4/c1-18-14(20)13-12(7-11(19-13)15(21)22)23-5-4-8-2-3-9(16)6-10(8)17/h2-3,6-7,19H,4-5H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid?
4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 340.74 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 174173793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).