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

C21H18ClFN2O4 — CID 58357265

IUPAC4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(CC(=O)c2cc(CC(=O)c3ccc(Cl)cc3F)cn2C)cc1C(=O)O
InChIInChI=1S/C21H18ClFN2O4/c1-24-10-12(7-19(26)15-4-3-14(22)9-16(15)23)5-17(24)20(27)8-13-6-18(21(28)29)25(2)11-13/h3-6,9-11H,7-8H2,1-2H3,(H,28,29)
InChIKeyVZNDBTTVRFNHMI-UHFFFAOYSA-N
MW416.84 g/mol
LogP3.71
Rot. Bonds7

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

4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 58357265) has the molecular formula C21H18ClFN2O4 and a molecular weight of 416.84 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID58357265
Molecular FormulaC21H18ClFN2O4
Molecular Weight416.84 g/mol
Exact Mass416.09
IUPAC Name4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(CC(=O)c2cc(CC(=O)c3ccc(Cl)cc3F)cn2C)cc1C(=O)O
InChIInChI=1S/C21H18ClFN2O4/c1-24-10-12(7-19(26)15-4-3-14(22)9-16(15)23)5-17(24)20(27)8-13-6-18(21(28)29)25(2)11-13/h3-6,9-11H,7-8H2,1-2H3,(H,28,29)
InChIKeyVZNDBTTVRFNHMI-UHFFFAOYSA-N
XLogP3.71
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid (CID 58357265) is 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-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]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(CC(=O)c2cc(CC(=O)c3ccc(Cl)cc3F)cn2C)cc1C(=O)O.
What is the InChIKey of 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is VZNDBTTVRFNHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O4/c1-24-10-12(7-19(26)15-4-3-14(22)9-16(15)23)5-17(24)20(27)8-13-6-18(21(28)29)25(2)11-13/h3-6,9-11H,7-8H2,1-2H3,(H,28,29).
What are the key properties of 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid?
4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 416.84 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 58357265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).