(E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one

C30H26N2O4 — CID 139115172

IUPAC(E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccncc2)cc1.COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIInChI=1S/2C15H13NO2/c2*1-18-14-5-2-12(3-6-14)4-7-15(17)13-8-10-16-11-9-13/h2*2-11H,1H3/b2*7-4+
InChIKeyMXBMHUAPUKTFKO-YZMNHHIASA-N
MW478.55 g/mol
LogP5.97
Rot. Bonds8

About (E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one (PubChem CID 139115172) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
PubChem CID139115172
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name(E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccncc2)cc1.COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIInChI=1S/2C15H13NO2/c2*1-18-14-5-2-12(3-6-14)4-7-15(17)13-8-10-16-11-9-13/h2*2-11H,1H3/b2*7-4+
InChIKeyMXBMHUAPUKTFKO-YZMNHHIASA-N
XLogP5.97
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one (CID 139115172) is (E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccncc2)cc1.COc1ccc(/C=C/C(=O)c2ccncc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one?
The InChIKey is MXBMHUAPUKTFKO-YZMNHHIASA-N. The full InChI is InChI=1S/2C15H13NO2/c2*1-18-14-5-2-12(3-6-14)4-7-15(17)13-8-10-16-11-9-13/h2*2-11H,1H3/b2*7-4+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one has a molecular weight of 478.55 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 139115172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).