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

C17H17NO5 — CID 18797621

IUPAC2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2cc(=O)c(OC)c[nH]2)c1
InChIInChI=1S/C17H17NO5/c1-21-12-5-7-16(22-2)13(9-12)14(19)6-4-11-8-15(20)17(23-3)10-18-11/h4-10H,1-3H3,(H,18,20)/b6-4+
InChIKeyNMVZDZLPHFBWLK-GQCTYLIASA-N
MW315.33 g/mol
LogP2.30
Rot. Bonds6

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

2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one (PubChem CID 18797621) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one
PubChem CID18797621
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2cc(=O)c(OC)c[nH]2)c1
InChIInChI=1S/C17H17NO5/c1-21-12-5-7-16(22-2)13(9-12)14(19)6-4-11-8-15(20)17(23-3)10-18-11/h4-10H,1-3H3,(H,18,20)/b6-4+
InChIKeyNMVZDZLPHFBWLK-GQCTYLIASA-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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Related Compounds

2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one
CID 18797596
5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one
CID 54553862
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
(E)-1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7947875
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
(E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 58555118
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
N-[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 54182720
(E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one
CID 5471282
(E)-1-(2,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 6366746
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one?
The IUPAC name of 2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one (CID 18797621) is 2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one?
The canonical SMILES for 2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one is COc1ccc(OC)c(C(=O)/C=C/c2cc(=O)c(OC)c[nH]2)c1.
What is the InChIKey of 2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one?
The InChIKey is NMVZDZLPHFBWLK-GQCTYLIASA-N. The full InChI is InChI=1S/C17H17NO5/c1-21-12-5-7-16(22-2)13(9-12)14(19)6-4-11-8-15(20)17(23-3)10-18-11/h4-10H,1-3H3,(H,18,20)/b6-4+.
What are the key properties of 2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one?
2-[(E)-3-(2,5-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-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one is sourced from PubChem (CID 18797621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).