5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol

C22H27ClN2O2 — CID 50861788

About 5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol

5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol (PubChem CID 50861788) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol.

Molecular Properties

• Compound Name: 5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol
• PubChem CID: 50861788
• Molecular Formula: C22H27ClN2O2
• Molecular Weight: 386.92 g/mol
• Exact Mass: 386.18
• IUPAC Name: 5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol
• SMILES: CCN1c2cc(OC)c(/C=N/c3ccc(Cl)cc3O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C22H27ClN2O2/c1-6-25-19-11-21(27-5)15(9-17(19)14(2)12-22(25,3)4)13-24-18-8-7-16(23)10-20(18)26/h7-11,13-14,26H,6,12H2,1-5H3/b24-13+
• InChIKey: QXWPAAKKCUNZAC-ZMOGYAJESA-N
• XLogP: 5.92
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.92
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol?

The IUPAC name of 5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol (CID 50861788) is 5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol.

What is the SMILES notation for 5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol?

The canonical SMILES for 5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol is CCN1c2cc(OC)c(/C=N/c3ccc(Cl)cc3O)cc2C(C)CC1(C)C.

What is the InChIKey of 5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol?

The InChIKey is QXWPAAKKCUNZAC-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-6-25-19-11-21(27-5)15(9-17(19)14(2)12-22(25,3)4)13-24-18-8-7-16(23)10-20(18)26/h7-11,13-14,26H,6,12H2,1-5H3/b24-13+.

What are the key properties of 5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol?

5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol has a molecular weight of 386.92 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenol is sourced from PubChem (CID 50861788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).