ethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate

C25H23FN2O3 — CID 59139286

IUPACethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccnc(N=C(c2ccccc2)c2ccccc2)c1F)C(C)=O
InChIInChI=1S/C25H23FN2O3/c1-3-31-25(30)21(17(2)29)16-20-14-15-27-24(22(20)26)28-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15,21H,3,16H2,1-2H3
InChIKeyZUUNJANUINFMKC-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.70
Rot. Bonds8

About ethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate

ethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate (PubChem CID 59139286) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate
PubChem CID59139286
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Nameethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccnc(N=C(c2ccccc2)c2ccccc2)c1F)C(C)=O
InChIInChI=1S/C25H23FN2O3/c1-3-31-25(30)21(17(2)29)16-20-14-15-27-24(22(20)26)28-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15,21H,3,16H2,1-2H3
InChIKeyZUUNJANUINFMKC-UHFFFAOYSA-N
XLogP4.70
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate (CID 59139286) is ethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate is CCOC(=O)C(Cc1ccnc(N=C(c2ccccc2)c2ccccc2)c1F)C(C)=O.
What is the InChIKey of ethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate?
The InChIKey is ZUUNJANUINFMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-3-31-25(30)21(17(2)29)16-20-14-15-27-24(22(20)26)28-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15,21H,3,16H2,1-2H3.
What are the key properties of ethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate?
ethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate has a molecular weight of 418.47 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-3-oxobutanoate is sourced from PubChem (CID 59139286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).