methyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate

C22H25FN2O2 — CID 50859325

IUPACmethyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate
SMILESCOC(=O)c1cccc(/N=C/c2cc3c(cc2F)N(C)C(C)(C)CC3C)c1
InChIInChI=1S/C22H25FN2O2/c1-14-12-22(2,3)25(4)20-11-19(23)16(10-18(14)20)13-24-17-8-6-7-15(9-17)21(26)27-5/h6-11,13-14H,12H2,1-5H3/b24-13+
InChIKeyFBAQYQQERMOCSA-ZMOGYAJESA-N
MW368.45 g/mol
LogP5.08
Rot. Bonds3

About methyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate

methyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate (PubChem CID 50859325) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is methyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate
PubChem CID50859325
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Namemethyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate
SMILESCOC(=O)c1cccc(/N=C/c2cc3c(cc2F)N(C)C(C)(C)CC3C)c1
InChIInChI=1S/C22H25FN2O2/c1-14-12-22(2,3)25(4)20-11-19(23)16(10-18(14)20)13-24-17-8-6-7-15(9-17)21(26)27-5/h6-11,13-14H,12H2,1-5H3/b24-13+
InChIKeyFBAQYQQERMOCSA-ZMOGYAJESA-N
XLogP5.08
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate?
The IUPAC name of methyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate (CID 50859325) is methyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate is COC(=O)c1cccc(/N=C/c2cc3c(cc2F)N(C)C(C)(C)CC3C)c1.
What is the InChIKey of methyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate?
The InChIKey is FBAQYQQERMOCSA-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-14-12-22(2,3)25(4)20-11-19(23)16(10-18(14)20)13-24-17-8-6-7-15(9-17)21(26)27-5/h6-11,13-14H,12H2,1-5H3/b24-13+.
What are the key properties of methyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate?
methyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate has a molecular weight of 368.45 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate is sourced from PubChem (CID 50859325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).