benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C28H31NO4 — CID 1105072

About benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1105072) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 1105072
• Molecular Formula: C28H31NO4
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.23
• IUPAC Name: benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C28H31NO4/c1-5-32-23-14-10-9-13-20(23)25-24(27(31)33-17-19-11-7-6-8-12-19)18(2)29-21-15-28(3,4)16-22(30)26(21)25/h6-14,25,29H,5,15-17H2,1-4H3/t25-/m1/s1
• InChIKey: UGYIHEJMGSWRPB-RUZDIDTESA-N
• XLogP: 5.43
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1105072) is benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2.

What is the InChIKey of benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is UGYIHEJMGSWRPB-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31NO4/c1-5-32-23-14-10-9-13-20(23)25-24(27(31)33-17-19-11-7-6-8-12-19)18(2)29-21-15-28(3,4)16-22(30)26(21)25/h6-14,25,29H,5,15-17H2,1-4H3/t25-/m1/s1.

What are the key properties of benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1105072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).