ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate

C23H25FN2O2 — CID 50865385

IUPACethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2cc3c(cc2F)N(C)C(C)(C)C=C3C)cc1
InChIInChI=1S/C23H25FN2O2/c1-6-28-22(27)16-7-9-18(10-8-16)25-14-17-11-19-15(2)13-23(3,4)26(5)21(19)12-20(17)24/h7-14H,6H2,1-5H3/b25-14+
InChIKeyCFMXJCZBLJTBMY-AFUMVMLFSA-N
MW380.46 g/mol
LogP5.38
Rot. Bonds4

About ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate

ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate (PubChem CID 50865385) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate
PubChem CID50865385
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Nameethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2cc3c(cc2F)N(C)C(C)(C)C=C3C)cc1
InChIInChI=1S/C23H25FN2O2/c1-6-28-22(27)16-7-9-18(10-8-16)25-14-17-11-19-15(2)13-23(3,4)26(5)21(19)12-20(17)24/h7-14H,6H2,1-5H3/b25-14+
InChIKeyCFMXJCZBLJTBMY-AFUMVMLFSA-N
XLogP5.38
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate with MolForge

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Related Compounds

4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid
CID 50867552
N-(4-fluoro-3-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine
CID 50865604
N-(3,4-dichlorophenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine
CID 50865569
N-(3-chloro-4-methoxyphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine
CID 50865263
N-(2-ethoxyphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine
CID 50865423
1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)methanimine
CID 50867508
N-(4-chlorophenyl)-1-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methanimine
CID 50866237
N-(4-methoxyphenyl)-1-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methanimine
CID 50865705
N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 50865573
1-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-N-(4-fluoro-3-methylphenyl)methanimine
CID 50865436
1-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)-N-phenylmethanimine
CID 50865599
N-(3-chlorophenyl)-1-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methanimine
CID 50869612

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate (CID 50865385) is ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2cc3c(cc2F)N(C)C(C)(C)C=C3C)cc1.
What is the InChIKey of ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate?
The InChIKey is CFMXJCZBLJTBMY-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-6-28-22(27)16-7-9-18(10-8-16)25-14-17-11-19-15(2)13-23(3,4)26(5)21(19)12-20(17)24/h7-14H,6H2,1-5H3/b25-14+.
What are the key properties of ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate?
ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate has a molecular weight of 380.46 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate is sourced from PubChem (CID 50865385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).