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

C30H34ClNO5 — CID 51465947

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

propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51465947) has the molecular formula C30H34ClNO5 and a molecular weight of 524.06 g/mol. Its IUPAC name is propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51465947
• Molecular Formula: C30H34ClNO5
• Molecular Weight: 524.06 g/mol
• Exact Mass: 523.21
• IUPAC Name: propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC
• InChI: InChI=1S/C30H34ClNO5/c1-6-13-36-25-12-9-20(16-26(25)35-5)28-27(30(34)37-17(2)3)18(4)32-23-14-21(15-24(33)29(23)28)19-7-10-22(31)11-8-19/h7-12,16-17,21,28,32H,6,13-15H2,1-5H3/t21-,28+/m0/s1
• InChIKey: XFHJHCYKLAVHCL-RBTNQOKQSA-N
• XLogP: 6.45
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.06
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51465947) is propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC.

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

The InChIKey is XFHJHCYKLAVHCL-RBTNQOKQSA-N. The full InChI is InChI=1S/C30H34ClNO5/c1-6-13-36-25-12-9-20(16-26(25)35-5)28-27(30(34)37-17(2)3)18(4)32-23-14-21(15-24(33)29(23)28)19-7-10-22(31)11-8-19/h7-12,16-17,21,28,32H,6,13-15H2,1-5H3/t21-,28+/m0/s1.

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

propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 524.06 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51465947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).