methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H20ClNO6 — CID 1307606

About methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1307606) has the molecular formula C25H20ClNO6 and a molecular weight of 465.89 g/mol. Its IUPAC name is methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1307606
• Molecular Formula: C25H20ClNO6
• Molecular Weight: 465.89 g/mol
• Exact Mass: 465.10
• IUPAC Name: methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O
• InChI: InChI=1S/C25H20ClNO6/c1-12-21(25(30)31-2)22(16-11-33-20-6-5-14(26)10-15(20)24(16)29)23-17(27-12)8-13(9-18(23)28)19-4-3-7-32-19/h3-7,10-11,13,22,27H,8-9H2,1-2H3/t13-,22+/m1/s1
• InChIKey: KMTDEVMDSKKNKI-DMZKTXOQSA-N
• XLogP: 4.57
• TPSA: 98.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.89
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1307606) is methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O.

What is the InChIKey of methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is KMTDEVMDSKKNKI-DMZKTXOQSA-N. The full InChI is InChI=1S/C25H20ClNO6/c1-12-21(25(30)31-2)22(16-11-33-20-6-5-14(26)10-15(20)24(16)29)23-17(27-12)8-13(9-18(23)28)19-4-3-7-32-19/h3-7,10-11,13,22,27H,8-9H2,1-2H3/t13-,22+/m1/s1.

What are the key properties of methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 465.89 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1307606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).