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

C23H25ClN2O2 — CID 50867263

IUPAC4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid
SMILESCCN1c2cc(Cl)c(/C=N/c3ccc(C(=O)O)cc3C)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H25ClN2O2/c1-6-26-21-11-19(24)17(10-18(21)15(3)12-23(26,4)5)13-25-20-8-7-16(22(27)28)9-14(20)2/h7-13H,6H2,1-5H3,(H,27,28)/b25-13+
InChIKeyNCQATEKFXAHABG-DHRITJCHSA-N
MW396.92 g/mol
LogP6.12
Rot. Bonds4

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

4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid (PubChem CID 50867263) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid
PubChem CID50867263
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid
SMILESCCN1c2cc(Cl)c(/C=N/c3ccc(C(=O)O)cc3C)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H25ClN2O2/c1-6-26-21-11-19(24)17(10-18(21)15(3)12-23(26,4)5)13-25-20-8-7-16(22(27)28)9-14(20)2/h7-13H,6H2,1-5H3,(H,27,28)/b25-13+
InChIKeyNCQATEKFXAHABG-DHRITJCHSA-N
XLogP6.12
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid with MolForge

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Related Compounds

3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
CID 50868976
1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(2-methylphenyl)methanimine
CID 50867062
3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid
CID 50867555
5-chloro-2-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]phenol
CID 50867273
3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid
CID 50866984
4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid
CID 50867552
methyl 3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoate
CID 50868984
1-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 50866276
methyl 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-4-methylbenzoate
CID 50866924
methyl 4-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoate
CID 50866348
N-(2,4-dichlorophenyl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50867579
1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine
CID 50867269

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid (CID 50867263) is 4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid is CCN1c2cc(Cl)c(/C=N/c3ccc(C(=O)O)cc3C)cc2C(C)=CC1(C)C.
What is the InChIKey of 4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid?
The InChIKey is NCQATEKFXAHABG-DHRITJCHSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-6-26-21-11-19(24)17(10-18(21)15(3)12-23(26,4)5)13-25-20-8-7-16(22(27)28)9-14(20)2/h7-13H,6H2,1-5H3,(H,27,28)/b25-13+.
What are the key properties of 4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid?
4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid has a molecular weight of 396.92 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid is sourced from PubChem (CID 50867263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).