3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid

C24H23F2NO4 — CID 44602763

About 3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid

3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid (PubChem CID 44602763) has the molecular formula C24H23F2NO4 and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid.

Molecular Properties

• Compound Name: 3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid
• PubChem CID: 44602763
• Molecular Formula: C24H23F2NO4
• Molecular Weight: 427.45 g/mol
• Exact Mass: 427.16
• IUPAC Name: 3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid
• SMILES: COc1ccc(N(Cc2c(F)cccc2F)c2cccc(C(=O)O)c2)cc1OC(C)C
• InChI: InChI=1S/C24H23F2NO4/c1-15(2)31-23-13-18(10-11-22(23)30-3)27(14-19-20(25)8-5-9-21(19)26)17-7-4-6-16(12-17)24(28)29/h4-13,15H,14H2,1-3H3,(H,28,29)
• InChIKey: DMIAQIUSOSELRF-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.45
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid?

The IUPAC name of 3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid (CID 44602763) is 3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid.

What is the SMILES notation for 3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid?

The canonical SMILES for 3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid is COc1ccc(N(Cc2c(F)cccc2F)c2cccc(C(=O)O)c2)cc1OC(C)C.

What is the InChIKey of 3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid?

The InChIKey is DMIAQIUSOSELRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO4/c1-15(2)31-23-13-18(10-11-22(23)30-3)27(14-19-20(25)8-5-9-21(19)26)17-7-4-6-16(12-17)24(28)29/h4-13,15H,14H2,1-3H3,(H,28,29).

What are the key properties of 3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid?

3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid has a molecular weight of 427.45 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid is sourced from PubChem (CID 44602763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).