1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

C25H33NO3 — CID 990878

About 1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (PubChem CID 990878) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
• PubChem CID: 990878
• Molecular Formula: C25H33NO3
• Molecular Weight: 395.54 g/mol
• Exact Mass: 395.25
• IUPAC Name: 1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
• SMILES: COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C25H33NO3/c1-16(2)20-10-8-17(3)12-23(20)29-15-24(27)26-22-11-9-19(28-7)13-21(22)18(4)14-25(26,5)6/h8-13,16,18H,14-15H2,1-7H3/t18-/m0/s1
• InChIKey: LTYFNNANSKSSCS-SFHVURJKSA-N
• XLogP: 5.82
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.54
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?

The IUPAC name of 1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (CID 990878) is 1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.

What is the SMILES notation for 1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?

The canonical SMILES for 1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)COc1cc(C)ccc1C(C)C.

What is the InChIKey of 1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?

The InChIKey is LTYFNNANSKSSCS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33NO3/c1-16(2)20-10-8-17(3)12-23(20)29-15-24(27)26-22-11-9-19(28-7)13-21(22)18(4)14-25(26,5)6/h8-13,16,18H,14-15H2,1-7H3/t18-/m0/s1.

What are the key properties of 1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?

1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone has a molecular weight of 395.54 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 990878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).