propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H25Cl2NO3 — CID 38989718

About propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 38989718) has the molecular formula C26H25Cl2NO3 and a molecular weight of 470.40 g/mol. Its IUPAC name is propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 38989718
• Molecular Formula: C26H25Cl2NO3
• Molecular Weight: 470.40 g/mol
• Exact Mass: 469.12
• IUPAC Name: propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C26H25Cl2NO3/c1-14(2)32-26(31)22-15(3)29-20-12-17(16-8-5-4-6-9-16)13-21(30)24(20)23(22)18-10-7-11-19(27)25(18)28/h4-11,14,17,23,29H,12-13H2,1-3H3/t17-,23+/m0/s1
• InChIKey: IZIDYDIQSXVJIV-GAJHUEQPSA-N
• XLogP: 6.31
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.40
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 38989718) is propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1.

What is the InChIKey of propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is IZIDYDIQSXVJIV-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H25Cl2NO3/c1-14(2)32-26(31)22-15(3)29-20-12-17(16-8-5-4-6-9-16)13-21(30)24(20)23(22)18-10-7-11-19(27)25(18)28/h4-11,14,17,23,29H,12-13H2,1-3H3/t17-,23+/m0/s1.

What are the key properties of propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 470.40 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 38989718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).