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

C23H25FN2O2 — CID 50867555

IUPAC3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid
SMILESCCN1c2cc(F)c(/C=N/c3cc(C(=O)O)ccc3C)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H25FN2O2/c1-6-26-21-11-19(24)17(9-18(21)15(3)12-23(26,4)5)13-25-20-10-16(22(27)28)8-7-14(20)2/h7-13H,6H2,1-5H3,(H,27,28)/b25-13+
InChIKeyYNXWFYFAJIBWMG-DHRITJCHSA-N
MW380.46 g/mol
LogP5.60
Rot. Bonds4

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

3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid (PubChem CID 50867555) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid
PubChem CID50867555
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid
SMILESCCN1c2cc(F)c(/C=N/c3cc(C(=O)O)ccc3C)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H25FN2O2/c1-6-26-21-11-19(24)17(9-18(21)15(3)12-23(26,4)5)13-25-20-10-16(22(27)28)8-7-14(20)2/h7-13H,6H2,1-5H3,(H,27,28)/b25-13+
InChIKeyYNXWFYFAJIBWMG-DHRITJCHSA-N
XLogP5.60
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid
CID 50867552
methyl 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-4-methylbenzoate
CID 50866924
4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid
CID 50867263
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-(2,4-dichlorophenyl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50867579
N-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]hydroxylamine
CID 50867471
4-methyl-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
CID 50868445
3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
CID 50868976
N-(2-fluorophenyl)-1-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methanimine
CID 50869663
1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)methanimine
CID 50867508
1-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-(4-fluoro-3-methylphenyl)methanimine
CID 50866938

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid (CID 50867555) is 3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid is CCN1c2cc(F)c(/C=N/c3cc(C(=O)O)ccc3C)cc2C(C)=CC1(C)C.
What is the InChIKey of 3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid?
The InChIKey is YNXWFYFAJIBWMG-DHRITJCHSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-6-26-21-11-19(24)17(9-18(21)15(3)12-23(26,4)5)13-25-20-10-16(22(27)28)8-7-14(20)2/h7-13H,6H2,1-5H3,(H,27,28)/b25-13+.
What are the key properties of 3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid?
3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid has a molecular weight of 380.46 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid is sourced from PubChem (CID 50867555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).