2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid

C29H36ClN3O6 — CID 10281081

About 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid

2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid (PubChem CID 10281081) has the molecular formula C29H36ClN3O6 and a molecular weight of 558.08 g/mol. Its IUPAC name is 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid
• PubChem CID: 10281081
• Molecular Formula: C29H36ClN3O6
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.23
• IUPAC Name: 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid
• SMILES: COc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2OCC(=O)O)c(Cl)c1OC
• InChI: InChI=1S/C29H36ClN3O6/c1-18(2)13-14-32(29(36)22-11-12-24(37-5)28(38-6)27(22)30)16-25-31-19(3)20(4)33(25)15-21-9-7-8-10-23(21)39-17-26(34)35/h7-12,18H,13-17H2,1-6H3,(H,34,35)
• InChIKey: WBJWKDCGECAYFS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 103.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid (CID 10281081) is 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid is COc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2OCC(=O)O)c(Cl)c1OC.

What is the InChIKey of 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid?

The InChIKey is WBJWKDCGECAYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O6/c1-18(2)13-14-32(29(36)22-11-12-24(37-5)28(38-6)27(22)30)16-25-31-19(3)20(4)33(25)15-21-9-7-8-10-23(21)39-17-26(34)35/h7-12,18H,13-17H2,1-6H3,(H,34,35).

What are the key properties of 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid?

2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 558.08 g/mol, XLogP of 5.37, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 10281081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).