2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate

C33H33NO5 — CID 7089738

About 2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate

2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7089738) has the molecular formula C33H33NO5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 7089738
• Molecular Formula: C33H33NO5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.24
• IUPAC Name: 2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cccc(Oc3ccccc3)c2)C1C(=O)OCCOc1ccccc1
• InChI: InChI=1S/C33H33NO5/c1-22-29(32(36)38-18-17-37-24-12-6-4-7-13-24)30(31-27(34-22)20-33(2,3)21-28(31)35)23-11-10-16-26(19-23)39-25-14-8-5-9-15-25/h4-16,19,29-30H,17-18,20-21H2,1-3H3/t29?,30-/m1/s1
• InChIKey: DOBGRUVVTOFRSI-BDCODIICSA-N
• XLogP: 6.92
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7089738) is 2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate.

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

The canonical SMILES for 2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cccc(Oc3ccccc3)c2)C1C(=O)OCCOc1ccccc1.

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

The InChIKey is DOBGRUVVTOFRSI-BDCODIICSA-N. The full InChI is InChI=1S/C33H33NO5/c1-22-29(32(36)38-18-17-37-24-12-6-4-7-13-24)30(31-27(34-22)20-33(2,3)21-28(31)35)23-11-10-16-26(19-23)39-25-14-8-5-9-15-25/h4-16,19,29-30H,17-18,20-21H2,1-3H3/t29?,30-/m1/s1.

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

2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7089738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).