methyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate

C24H21FN2O3 — CID 123653157

IUPACmethyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1/N=C/CC1CCOc2cc(-c3cccc(F)c3)ccc21
InChIInChI=1S/C24H21FN2O3/c1-29-24(28)21-8-10-26-15-22(21)27-11-7-16-9-12-30-23-14-18(5-6-20(16)23)17-3-2-4-19(25)13-17/h2-6,8,10-11,13-16H,7,9,12H2,1H3/b27-11+
InChIKeyUQKDAEATVXSAJJ-LUOAPIJWSA-N
MW404.44 g/mol
LogP5.33
Rot. Bonds5

About methyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate

methyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate (PubChem CID 123653157) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is methyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate
PubChem CID123653157
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Namemethyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1/N=C/CC1CCOc2cc(-c3cccc(F)c3)ccc21
InChIInChI=1S/C24H21FN2O3/c1-29-24(28)21-8-10-26-15-22(21)27-11-7-16-9-12-30-23-14-18(5-6-20(16)23)17-3-2-4-19(25)13-17/h2-6,8,10-11,13-16H,7,9,12H2,1H3/b27-11+
InChIKeyUQKDAEATVXSAJJ-LUOAPIJWSA-N
XLogP5.33
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate (CID 123653157) is methyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate is COC(=O)c1ccncc1/N=C/CC1CCOc2cc(-c3cccc(F)c3)ccc21.
What is the InChIKey of methyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate?
The InChIKey is UQKDAEATVXSAJJ-LUOAPIJWSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-29-24(28)21-8-10-26-15-22(21)27-11-7-16-9-12-30-23-14-18(5-6-20(16)23)17-3-2-4-19(25)13-17/h2-6,8,10-11,13-16H,7,9,12H2,1H3/b27-11+.
What are the key properties of methyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate?
methyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate is sourced from PubChem (CID 123653157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).