methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate

C16H14N2O3 — CID 26592488

IUPACmethyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2cccnc2)cc1
InChIInChI=1S/C16H14N2O3/c1-21-16(20)13-7-4-12(5-8-13)6-9-15(19)18-14-3-2-10-17-11-14/h2-11H,1H3,(H,18,19)/b9-6+
InChIKeyXICOBTWXSRIWEF-RMKNXTFCSA-N
MW282.30 g/mol
LogP2.52
Rot. Bonds4

About methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate (PubChem CID 26592488) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
PubChem CID26592488
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Namemethyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2cccnc2)cc1
InChIInChI=1S/C16H14N2O3/c1-21-16(20)13-7-4-12(5-8-13)6-9-15(19)18-14-3-2-10-17-11-14/h2-11H,1H3,(H,18,19)/b9-6+
InChIKeyXICOBTWXSRIWEF-RMKNXTFCSA-N
XLogP2.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate
CID 76870076
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
N-cyclopropyl-4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzamide
CID 35556282
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
(E)-3-(2-ethoxypyrimidin-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 110488978
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 26736487
(E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide
CID 2309569
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849
(E)-3-(2-anilinopyrimidin-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 126493187
(E)-3-(3-chlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 6073794
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate (CID 26592488) is methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate?
The InChIKey is XICOBTWXSRIWEF-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-21-16(20)13-7-4-12(5-8-13)6-9-15(19)18-14-3-2-10-17-11-14/h2-11H,1H3,(H,18,19)/b9-6+.
What are the key properties of methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate has a molecular weight of 282.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate is sourced from PubChem (CID 26592488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).