4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid

C20H16ClFN2O4 — CID 58357297

IUPAC4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(CC(=O)c2cc(CC(=O)c3ccc(Cl)cc3F)c[nH]2)cc1C(=O)O
InChIInChI=1S/C20H16ClFN2O4/c1-24-10-12(5-17(24)20(27)28)7-19(26)16-4-11(9-23-16)6-18(25)14-3-2-13(21)8-15(14)22/h2-5,8-10,23H,6-7H2,1H3,(H,27,28)
InChIKeySLGDRSDJNZUTDY-UHFFFAOYSA-N
MW402.81 g/mol
LogP3.69
Rot. Bonds7

About 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid

4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 58357297) has the molecular formula C20H16ClFN2O4 and a molecular weight of 402.81 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID58357297
Molecular FormulaC20H16ClFN2O4
Molecular Weight402.81 g/mol
Exact Mass402.08
IUPAC Name4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(CC(=O)c2cc(CC(=O)c3ccc(Cl)cc3F)c[nH]2)cc1C(=O)O
InChIInChI=1S/C20H16ClFN2O4/c1-24-10-12(5-17(24)20(27)28)7-19(26)16-4-11(9-23-16)6-18(25)14-3-2-13(21)8-15(14)22/h2-5,8-10,23H,6-7H2,1H3,(H,27,28)
InChIKeySLGDRSDJNZUTDY-UHFFFAOYSA-N
XLogP3.69
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid (CID 58357297) is 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(CC(=O)c2cc(CC(=O)c3ccc(Cl)cc3F)c[nH]2)cc1C(=O)O.
What is the InChIKey of 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is SLGDRSDJNZUTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4/c1-24-10-12(5-17(24)20(27)28)7-19(26)16-4-11(9-23-16)6-18(25)14-3-2-13(21)8-15(14)22/h2-5,8-10,23H,6-7H2,1H3,(H,27,28).
What are the key properties of 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid?
4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 402.81 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 58357297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).