2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid

C31H32ClN3O4 — CID 69327197

About 2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid

2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid (PubChem CID 69327197) has the molecular formula C31H32ClN3O4 and a molecular weight of 546.07 g/mol. Its IUPAC name is 2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid
• PubChem CID: 69327197
• Molecular Formula: C31H32ClN3O4
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.21
• IUPAC Name: 2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid
• SMILES: CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc2c(c1)OCCO2)C(C(=O)O)c1ccccc1
• InChI: InChI=1S/C31H32ClN3O4/c1-2-3-16-35-25(29(32)33-30(35)24-12-8-5-9-13-24)21-34(28(31(36)37)23-10-6-4-7-11-23)20-22-14-15-26-27(19-22)39-18-17-38-26/h4-15,19,28H,2-3,16-18,20-21H2,1H3,(H,36,37)
• InChIKey: SRJXIRJDJBODSZ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid?

The IUPAC name of 2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid (CID 69327197) is 2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid.

What is the SMILES notation for 2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid?

The canonical SMILES for 2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid is CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc2c(c1)OCCO2)C(C(=O)O)c1ccccc1.

What is the InChIKey of 2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid?

The InChIKey is SRJXIRJDJBODSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O4/c1-2-3-16-35-25(29(32)33-30(35)24-12-8-5-9-13-24)21-34(28(31(36)37)23-10-6-4-7-11-23)20-22-14-15-26-27(19-22)39-18-17-38-26/h4-15,19,28H,2-3,16-18,20-21H2,1H3,(H,36,37).

What are the key properties of 2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid?

2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid has a molecular weight of 546.07 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 69327197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).