2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid

C22H17BrF2N2O5 — CID 22050889

About 2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid

2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid (PubChem CID 22050889) has the molecular formula C22H17BrF2N2O5 and a molecular weight of 507.29 g/mol. Its IUPAC name is 2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid
• PubChem CID: 22050889
• Molecular Formula: C22H17BrF2N2O5
• Molecular Weight: 507.29 g/mol
• Exact Mass: 506.03
• IUPAC Name: 2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid
• SMILES: CNC(=O)c1ccc(C(=O)O)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
• InChI: InChI=1S/C22H17BrF2N2O5/c1-11-7-18(32-10-13-3-5-14(24)9-16(13)25)19(23)21(29)27(11)17-8-12(20(28)26-2)4-6-15(17)22(30)31/h3-9H,10H2,1-2H3,(H,26,28)(H,30,31)
• InChIKey: ZBAWNBSFOKRECZ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.29
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid?

The IUPAC name of 2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid (CID 22050889) is 2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid.

What is the SMILES notation for 2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid?

The canonical SMILES for 2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid is CNC(=O)c1ccc(C(=O)O)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.

What is the InChIKey of 2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid?

The InChIKey is ZBAWNBSFOKRECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF2N2O5/c1-11-7-18(32-10-13-3-5-14(24)9-16(13)25)19(23)21(29)27(11)17-8-12(20(28)26-2)4-6-15(17)22(30)31/h3-9H,10H2,1-2H3,(H,26,28)(H,30,31).

What are the key properties of 2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid?

2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid has a molecular weight of 507.29 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 22050889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).