3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid

C31H26Cl4N2O5 — CID 69130947

About 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid

3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid (PubChem CID 69130947) has the molecular formula C31H26Cl4N2O5 and a molecular weight of 648.37 g/mol. Its IUPAC name is 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid
• PubChem CID: 69130947
• Molecular Formula: C31H26Cl4N2O5
• Molecular Weight: 648.37 g/mol
• Exact Mass: 646.06
• IUPAC Name: 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid
• SMILES: CC(OC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl)C(C)(C)C(=O)O
• InChI: InChI=1S/C31H26Cl4N2O5/c1-16(31(2,3)30(40)41)42-29(39)25(37-28(38)27-21(34)8-5-9-22(27)35)15-17-10-12-23-18(14-17)11-13-24(36-23)26-19(32)6-4-7-20(26)33/h4-14,16,25H,15H2,1-3H3,(H,37,38)(H,40,41)
• InChIKey: WFXNJRXYALABBZ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.37
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid?

The IUPAC name of 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid (CID 69130947) is 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid.

What is the SMILES notation for 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid?

The canonical SMILES for 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid is CC(OC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl)C(C)(C)C(=O)O.

What is the InChIKey of 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid?

The InChIKey is WFXNJRXYALABBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl4N2O5/c1-16(31(2,3)30(40)41)42-29(39)25(37-28(38)27-21(34)8-5-9-22(27)35)15-17-10-12-23-18(14-17)11-13-24(36-23)26-19(32)6-4-7-20(26)33/h4-14,16,25H,15H2,1-3H3,(H,37,38)(H,40,41).

What are the key properties of 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid?

3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid has a molecular weight of 648.37 g/mol, XLogP of 7.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 69130947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).