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

C23H22ClNO5 — CID 7563152

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

propan-2-yl (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7563152) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is propan-2-yl (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7563152
• Molecular Formula: C23H22ClNO5
• Molecular Weight: 427.88 g/mol
• Exact Mass: 427.12
• IUPAC Name: propan-2-yl (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)CCC2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C1C(=O)OC(C)C
• InChI: InChI=1S/C23H22ClNO5/c1-11(2)30-23(28)19-12(3)25-16-5-4-6-17(26)21(16)20(19)15-10-29-18-8-7-13(24)9-14(18)22(15)27/h7-11,19-20H,4-6H2,1-3H3/t19?,20-/m0/s1
• InChIKey: NGZMFHNLKBBMLZ-ANYOKISRSA-N
• XLogP: 4.58
• TPSA: 85.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.88
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7563152) is propan-2-yl (4S)-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 propan-2-yl (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for propan-2-yl (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)CCC2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C1C(=O)OC(C)C.

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

The InChIKey is NGZMFHNLKBBMLZ-ANYOKISRSA-N. The full InChI is InChI=1S/C23H22ClNO5/c1-11(2)30-23(28)19-12(3)25-16-5-4-6-17(26)21(16)20(19)15-10-29-18-8-7-13(24)9-14(18)22(15)27/h7-11,19-20H,4-6H2,1-3H3/t19?,20-/m0/s1.

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

propan-2-yl (4S)-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 427.88 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S)-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 7563152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).