2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid

C28H25ClN2O5 — CID 129453748

About 2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid

2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid (PubChem CID 129453748) has the molecular formula C28H25ClN2O5 and a molecular weight of 504.97 g/mol. Its IUPAC name is 2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid
• PubChem CID: 129453748
• Molecular Formula: C28H25ClN2O5
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.15
• IUPAC Name: 2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid
• SMILES: Cc1cc(C)c2cc(CN(Cc3ccccc3)C(=O)COc3ccc(Cl)cc3C(=O)O)c(=O)[nH]c2c1
• InChI: InChI=1S/C28H25ClN2O5/c1-17-10-18(2)22-12-20(27(33)30-24(22)11-17)15-31(14-19-6-4-3-5-7-19)26(32)16-36-25-9-8-21(29)13-23(25)28(34)35/h3-13H,14-16H2,1-2H3,(H,30,33)(H,34,35)
• InChIKey: BQBWWDDXGPCQTG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 99.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid?

The IUPAC name of 2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid (CID 129453748) is 2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid.

What is the SMILES notation for 2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid?

The canonical SMILES for 2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid is Cc1cc(C)c2cc(CN(Cc3ccccc3)C(=O)COc3ccc(Cl)cc3C(=O)O)c(=O)[nH]c2c1.

What is the InChIKey of 2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid?

The InChIKey is BQBWWDDXGPCQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O5/c1-17-10-18(2)22-12-20(27(33)30-24(22)11-17)15-31(14-19-6-4-3-5-7-19)26(32)16-36-25-9-8-21(29)13-23(25)28(34)35/h3-13H,14-16H2,1-2H3,(H,30,33)(H,34,35).

What are the key properties of 2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid?

2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid has a molecular weight of 504.97 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid is sourced from PubChem (CID 129453748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).