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

C16H13NO3 — CID 10038604

IUPACmethyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIInChI=1S/C16H13NO3/c1-20-16(19)14-5-2-12(3-6-14)4-7-15(18)13-8-10-17-11-9-13/h2-11H,1H3/b7-4+
InChIKeyAUGUJBGDWBSQPZ-QPJJXVBHSA-N
MW267.28 g/mol
LogP2.76
Rot. Bonds4

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

methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate (PubChem CID 10038604) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
PubChem CID10038604
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Namemethyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIInChI=1S/C16H13NO3/c1-20-16(19)14-5-2-12(3-6-14)4-7-15(18)13-8-10-17-11-9-13/h2-11H,1H3/b7-4+
InChIKeyAUGUJBGDWBSQPZ-QPJJXVBHSA-N
XLogP2.76
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
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-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]phenyl]prop-2-enamide
CID 11659345
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
CID 8829761
methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate
CID 24814387
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
(E)-3-phenyl-1-pyridin-4-ylprop-2-en-1-one
CID 5355548
1-(4-ethylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 3307819
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
(E)-1-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 11777637

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate (CID 10038604) is methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)c2ccncc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate?
The InChIKey is AUGUJBGDWBSQPZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H13NO3/c1-20-16(19)14-5-2-12(3-6-14)4-7-15(18)13-8-10-17-11-9-13/h2-11H,1H3/b7-4+.
What are the key properties of methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate has a molecular weight of 267.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate is sourced from PubChem (CID 10038604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).