2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one

C17H17NO5 — CID 18797596

IUPAC2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one
SMILESCOc1cccc(OC)c1C(=O)/C=C/c1cc(=O)c(OC)c[nH]1
InChIInChI=1S/C17H17NO5/c1-21-14-5-4-6-15(22-2)17(14)12(19)8-7-11-9-13(20)16(23-3)10-18-11/h4-10H,1-3H3,(H,18,20)/b8-7+
InChIKeyHQHOEADGBHNZHA-BQYQJAHWSA-N
MW315.33 g/mol
LogP2.30
Rot. Bonds6

About 2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one

2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one (PubChem CID 18797596) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one
PubChem CID18797596
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one
SMILESCOc1cccc(OC)c1C(=O)/C=C/c1cc(=O)c(OC)c[nH]1
InChIInChI=1S/C17H17NO5/c1-21-14-5-4-6-15(22-2)17(14)12(19)8-7-11-9-13(20)16(23-3)10-18-11/h4-10H,1-3H3,(H,18,20)/b8-7+
InChIKeyHQHOEADGBHNZHA-BQYQJAHWSA-N
XLogP2.30
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one?
The IUPAC name of 2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one (CID 18797596) is 2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one?
The canonical SMILES for 2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one is COc1cccc(OC)c1C(=O)/C=C/c1cc(=O)c(OC)c[nH]1.
What is the InChIKey of 2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one?
The InChIKey is HQHOEADGBHNZHA-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17NO5/c1-21-14-5-4-6-15(22-2)17(14)12(19)8-7-11-9-13(20)16(23-3)10-18-11/h4-10H,1-3H3,(H,18,20)/b8-7+.
What are the key properties of 2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one?
2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one has a molecular weight of 315.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one is sourced from PubChem (CID 18797596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).