1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione

C17H17NO5 — CID 90371023

IUPAC1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2cccnc2)cc(OC)c1O
InChIInChI=1S/C17H17NO5/c1-22-15-8-12(9-16(23-2)17(15)21)14(20)6-5-13(19)11-4-3-7-18-10-11/h3-4,7-10,21H,5-6H2,1-2H3
InChIKeyZEOIPZBOITVVHP-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.65
Rot. Bonds7

About 1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione

1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione (PubChem CID 90371023) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione
PubChem CID90371023
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2cccnc2)cc(OC)c1O
InChIInChI=1S/C17H17NO5/c1-22-15-8-12(9-16(23-2)17(15)21)14(20)6-5-13(19)11-4-3-7-18-10-11/h3-4,7-10,21H,5-6H2,1-2H3
InChIKeyZEOIPZBOITVVHP-UHFFFAOYSA-N
XLogP2.65
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
1-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94921716
N-(6-methoxy-3-pyridinyl)-4-oxo-4-pyridin-3-ylbutanamide
CID 110620858
1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione
CID 134180858
1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 58626094
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
1-pyridin-3-ylpentan-1-one
CID 12648543
N-[2-(4-methoxyphenoxy)ethyl]-4-oxo-4-pyridin-3-ylbutanamide
CID 110415100
1-(4-chloro-3-methoxyphenyl)-3-pyridin-3-ylpropan-1-one
CID 105113721
1-pyridin-3-ylundecan-1-one
CID 19756112
1-(4-chloro-3-methoxyphenyl)-2-pyridin-3-ylethanone
CID 79698529
4-hydroxy-3-methoxybenzoic acid;pyridine-3-carboxamide
CID 139199481

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione?
The IUPAC name of 1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione (CID 90371023) is 1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione.
What is the SMILES notation for 1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione?
The canonical SMILES for 1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione is COc1cc(C(=O)CCC(=O)c2cccnc2)cc(OC)c1O.
What is the InChIKey of 1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione?
The InChIKey is ZEOIPZBOITVVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-22-15-8-12(9-16(23-2)17(15)21)14(20)6-5-13(19)11-4-3-7-18-10-11/h3-4,7-10,21H,5-6H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione?
1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione has a molecular weight of 315.33 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione is sourced from PubChem (CID 90371023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).