2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H32ClNO5 — CID 1113390

About 2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1113390) has the molecular formula C29H32ClNO5 and a molecular weight of 510.03 g/mol. Its IUPAC name is 2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1113390
• Molecular Formula: C29H32ClNO5
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.20
• IUPAC Name: 2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O
• InChI: InChI=1S/C29H32ClNO5/c1-5-35-25-14-19(8-11-23(25)32)27-26(29(34)36-15-16(2)3)17(4)31-22-12-20(13-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,14,16,20,27,31-32H,5,12-13,15H2,1-4H3/t20-,27+/m0/s1
• InChIKey: FIQHTMZZRQPVHW-CCLHPLFOSA-N
• XLogP: 6.01
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1113390) is 2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O.

What is the InChIKey of 2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is FIQHTMZZRQPVHW-CCLHPLFOSA-N. The full InChI is InChI=1S/C29H32ClNO5/c1-5-35-25-14-19(8-11-23(25)32)27-26(29(34)36-15-16(2)3)17(4)31-22-12-20(13-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,14,16,20,27,31-32H,5,12-13,15H2,1-4H3/t20-,27+/m0/s1.

What are the key properties of 2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 510.03 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1113390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).