3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid

C27H28FNO5 — CID 110076967

About 3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid

3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid (PubChem CID 110076967) has the molecular formula C27H28FNO5 and a molecular weight of 465.52 g/mol. Its IUPAC name is 3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
• PubChem CID: 110076967
• Molecular Formula: C27H28FNO5
• Molecular Weight: 465.52 g/mol
• Exact Mass: 465.20
• IUPAC Name: 3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
• SMILES: COc1ccc(CN(Cc2ccc(C(C)C)cc2)C(=O)COc2c(F)cccc2C(=O)O)cc1
• InChI: InChI=1S/C27H28FNO5/c1-18(2)21-11-7-19(8-12-21)15-29(16-20-9-13-22(33-3)14-10-20)25(30)17-34-26-23(27(31)32)5-4-6-24(26)28/h4-14,18H,15-17H2,1-3H3,(H,31,32)
• InChIKey: XCKBXPFYNWKSFN-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.52
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?

The IUPAC name of 3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid (CID 110076967) is 3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid.

What is the SMILES notation for 3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?

The canonical SMILES for 3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid is COc1ccc(CN(Cc2ccc(C(C)C)cc2)C(=O)COc2c(F)cccc2C(=O)O)cc1.

What is the InChIKey of 3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?

The InChIKey is XCKBXPFYNWKSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO5/c1-18(2)21-11-7-19(8-12-21)15-29(16-20-9-13-22(33-3)14-10-20)25(30)17-34-26-23(27(31)32)5-4-6-24(26)28/h4-14,18H,15-17H2,1-3H3,(H,31,32).

What are the key properties of 3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?

3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid has a molecular weight of 465.52 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 110076967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).