methyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate

C16H12FNO3 — CID 54252574

IUPACmethyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccccn1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12FNO3/c1-21-16(20)14(10-13-4-2-3-9-18-13)15(19)11-5-7-12(17)8-6-11/h2-10H,1H3
InChIKeyQXUNQOSQBKKYQE-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.66
Rot. Bonds4

About methyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate

methyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate (PubChem CID 54252574) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is methyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate
PubChem CID54252574
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Namemethyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccccn1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12FNO3/c1-21-16(20)14(10-13-4-2-3-9-18-13)15(19)11-5-7-12(17)8-6-11/h2-10H,1H3
InChIKeyQXUNQOSQBKKYQE-UHFFFAOYSA-N
XLogP2.66
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-formyl-3-pyridin-2-ylprop-2-enoate
CID 173269721
methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate
CID 24808600
(2Z)-N-methoxy-N-methyl-3-oxo-2-(pyridin-2-ylmethylidene)butanamide
CID 11550424
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-2-ylprop-2-enoate
CID 131748881
cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
CID 134112156
methyl (Z)-2-(4-fluorophenyl)-3-hydroxyprop-2-enoate
CID 67828382
(E)-1-(4-methoxyphenyl)-2-pyridin-2-yl-N-trimethylsilylethenamine
CID 135073980
ethyl (E)-2-amino-3-pyridin-2-ylprop-2-enoate
CID 134275499
3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
CID 74444055
ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
CID 54266487
(4-fluorobenzoyl) pyridine-2-carboxylate
CID 154414835

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate?
The IUPAC name of methyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate (CID 54252574) is methyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate.
What is the SMILES notation for methyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate?
The canonical SMILES for methyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate is COC(=O)C(=Cc1ccccn1)C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate?
The InChIKey is QXUNQOSQBKKYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-21-16(20)14(10-13-4-2-3-9-18-13)15(19)11-5-7-12(17)8-6-11/h2-10H,1H3.
What are the key properties of methyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate?
methyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate has a molecular weight of 285.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorobenzoyl)-3-pyridin-2-ylprop-2-enoate is sourced from PubChem (CID 54252574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).