[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate

C16H13NO4 — CID 885515

IUPAC[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccncc2)cc1
InChIInChI=1S/C16H13NO4/c1-20-15(18)7-4-12-2-5-14(6-3-12)21-16(19)13-8-10-17-11-9-13/h2-11H,1H3/b7-4+
InChIKeyXPEWVPNXBAFQQF-QPJJXVBHSA-N
MW283.28 g/mol
LogP2.49
Rot. Bonds4

About [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate

[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate (PubChem CID 885515) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate
PubChem CID885515
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccncc2)cc1
InChIInChI=1S/C16H13NO4/c1-20-15(18)7-4-12-2-5-14(6-3-12)21-16(19)13-8-10-17-11-9-13/h2-11H,1H3/b7-4+
InChIKeyXPEWVPNXBAFQQF-QPJJXVBHSA-N
XLogP2.49
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate?
The IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate (CID 885515) is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate?
The canonical SMILES for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate is COC(=O)/C=C/c1ccc(OC(=O)c2ccncc2)cc1.
What is the InChIKey of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate?
The InChIKey is XPEWVPNXBAFQQF-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H13NO4/c1-20-15(18)7-4-12-2-5-14(6-3-12)21-16(19)13-8-10-17-11-9-13/h2-11H,1H3/b7-4+.
What are the key properties of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate?
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate has a molecular weight of 283.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 885515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).