1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one

C17H19NO4 — CID 94921510

IUPAC1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)c2ccccn2)cc(OC)c1OC
InChIInChI=1S/C17H19NO4/c1-20-15-10-12(11-16(21-2)17(15)22-3)7-8-14(19)13-6-4-5-9-18-13/h4-6,9-11H,7-8H2,1-3H3
InChIKeyCZEFIVFICQJECK-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.92
Rot. Bonds7

About 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one

1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 94921510) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID94921510
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)c2ccccn2)cc(OC)c1OC
InChIInChI=1S/C17H19NO4/c1-20-15-10-12(11-16(21-2)17(15)22-3)7-8-14(19)13-6-4-5-9-18-13/h4-6,9-11H,7-8H2,1-3H3
InChIKeyCZEFIVFICQJECK-UHFFFAOYSA-N
XLogP2.92
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-pyridin-2-ylpropan-1-one
CID 82185238
1-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94921716
3-(3-ethoxyphenyl)-1-pyridin-2-ylpropan-1-one
CID 82185276
1-(3-methoxy-4-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4049023
1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione
CID 90363491
2-[1-(3,4,5-trimethoxyphenyl)ethenyl]pyridine
CID 71697961
3-amino-1-pyridin-2-ylpropan-1-one
CID 45079500
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
N-quinolin-8-yl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 26123575
N-[(1R)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 9330254
naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8779641

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 94921510) is 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(CCC(=O)c2ccccn2)cc(OC)c1OC.
What is the InChIKey of 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is CZEFIVFICQJECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-20-15-10-12(11-16(21-2)17(15)22-3)7-8-14(19)13-6-4-5-9-18-13/h4-6,9-11H,7-8H2,1-3H3.
What are the key properties of 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one?
1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 301.34 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 94921510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).