4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid

C22H23FN2O2 — CID 50867552

IUPAC4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid
SMILESCCN1c2cc(F)c(/C=N/c3ccc(C(=O)O)cc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C22H23FN2O2/c1-5-25-20-11-19(23)16(10-18(20)14(2)12-22(25,3)4)13-24-17-8-6-15(7-9-17)21(26)27/h6-13H,5H2,1-4H3,(H,26,27)/b24-13+
InChIKeyJPJBOOARBVRHFW-ZMOGYAJESA-N
MW366.44 g/mol
LogP5.30
Rot. Bonds4

About 4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid

4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid (PubChem CID 50867552) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid
PubChem CID50867552
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid
SMILESCCN1c2cc(F)c(/C=N/c3ccc(C(=O)O)cc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C22H23FN2O2/c1-5-25-20-11-19(23)16(10-18(20)14(2)12-22(25,3)4)13-24-17-8-6-15(7-9-17)21(26)27/h6-13H,5H2,1-4H3,(H,26,27)/b24-13+
InChIKeyJPJBOOARBVRHFW-ZMOGYAJESA-N
XLogP5.30
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid with MolForge

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Related Compounds

3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid
CID 50867555
1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)methanimine
CID 50867508
N-(3-chloro-4-methylphenyl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50867183
3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid
CID 50866984
N-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]hydroxylamine
CID 50867471
ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate
CID 50865385
N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50867627
1-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-(4-fluoro-3-methylphenyl)methanimine
CID 50866938
N-(4-chlorophenyl)-1-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methanimine
CID 50866985
5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-2-hydroxybenzoic acid
CID 50866768
4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid
CID 50867263
N-(2,4-dichlorophenyl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50867579

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid (CID 50867552) is 4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid is CCN1c2cc(F)c(/C=N/c3ccc(C(=O)O)cc3)cc2C(C)=CC1(C)C.
What is the InChIKey of 4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid?
The InChIKey is JPJBOOARBVRHFW-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-5-25-20-11-19(23)16(10-18(20)14(2)12-22(25,3)4)13-24-17-8-6-15(7-9-17)21(26)27/h6-13H,5H2,1-4H3,(H,26,27)/b24-13+.
What are the key properties of 4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid?
4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid has a molecular weight of 366.44 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 50867552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).