methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C21H18ClNO5 — CID 6973678

About methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6973678) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6973678
• Molecular Formula: C21H18ClNO5
• Molecular Weight: 399.83 g/mol
• Exact Mass: 399.09
• IUPAC Name: methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(Cl)cc2c1=O
• InChI: InChI=1S/C21H18ClNO5/c1-10-17(21(26)27-2)18(19-14(23-10)4-3-5-15(19)24)13-9-28-16-7-6-11(22)8-12(16)20(13)25/h6-9,17-18H,3-5H2,1-2H3/t17?,18-/m1/s1
• InChIKey: RUBNDXLBGRAKFO-QRWMCTBCSA-N
• XLogP: 3.80
• TPSA: 85.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.83
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6973678) is methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(Cl)cc2c1=O.

What is the InChIKey of methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is RUBNDXLBGRAKFO-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-10-17(21(26)27-2)18(19-14(23-10)4-3-5-15(19)24)13-9-28-16-7-6-11(22)8-12(16)20(13)25/h6-9,17-18H,3-5H2,1-2H3/t17?,18-/m1/s1.

What are the key properties of methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6973678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).