3-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-methylbenzoic acid

C23H27ClN2O2 — CID 50861403

About 3-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-methylbenzoic acid

3-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-methylbenzoic acid (PubChem CID 50861403) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 3-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-methylbenzoic acid
• PubChem CID: 50861403
• Molecular Formula: C23H27ClN2O2
• Molecular Weight: 398.93 g/mol
• Exact Mass: 398.18
• IUPAC Name: 3-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-methylbenzoic acid
• SMILES: CCN1c2cc(Cl)c(/C=N/c3cccc(C(=O)O)c3C)cc2C(C)CC1(C)C
• InChI: InChI=1S/C23H27ClN2O2/c1-6-26-21-11-19(24)16(10-18(21)14(2)12-23(26,4)5)13-25-20-9-7-8-17(15(20)3)22(27)28/h7-11,13-14H,6,12H2,1-5H3,(H,27,28)/b25-13+
• InChIKey: UFKFTJDCAUAVPW-DHRITJCHSA-N
• XLogP: 6.21
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.93
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-methylbenzoic acid (CID 50861403) is 3-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-methylbenzoic acid.

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

The canonical SMILES for 3-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-methylbenzoic acid is CCN1c2cc(Cl)c(/C=N/c3cccc(C(=O)O)c3C)cc2C(C)CC1(C)C.

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

The InChIKey is UFKFTJDCAUAVPW-DHRITJCHSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-6-26-21-11-19(24)16(10-18(21)14(2)12-23(26,4)5)13-25-20-9-7-8-17(15(20)3)22(27)28/h7-11,13-14H,6,12H2,1-5H3,(H,27,28)/b25-13+.

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

3-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-methylbenzoic acid has a molecular weight of 398.93 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-methylbenzoic acid is sourced from PubChem (CID 50861403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).