(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate

C17H13NO4 — CID 728465

IUPAC(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccccn3)c(C)oc2c1
InChIInChI=1S/C17H13NO4/c1-10-16(14-5-3-4-8-18-14)17(20)13-7-6-12(22-11(2)19)9-15(13)21-10/h3-9H,1-2H3
InChIKeyWKSKVYWQUWTJQG-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.09
Rot. Bonds2

About (2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate

(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate (PubChem CID 728465) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
PubChem CID728465
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccccn3)c(C)oc2c1
InChIInChI=1S/C17H13NO4/c1-10-16(14-5-3-4-8-18-14)17(20)13-7-6-12(22-11(2)19)9-15(13)21-10/h3-9H,1-2H3
InChIKeyWKSKVYWQUWTJQG-UHFFFAOYSA-N
XLogP3.09
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
CID 5035824
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 98468102
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 124896820
2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124896821
[3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
CID 987433
[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate
CID 91605993
7-methoxy-2-methyl-3-quinolin-2-ylchromen-4-one
CID 2327583
7-ethoxy-2-methyl-3-quinolin-2-ylchromen-4-one
CID 23854701
3-(2-methoxyphenyl)-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
CID 889835
2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-phenylacetamide
CID 7714067
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate?
The IUPAC name of (2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate (CID 728465) is (2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate.
What is the SMILES notation for (2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate?
The canonical SMILES for (2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate is CC(=O)Oc1ccc2c(=O)c(-c3ccccn3)c(C)oc2c1.
What is the InChIKey of (2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate?
The InChIKey is WKSKVYWQUWTJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-10-16(14-5-3-4-8-18-14)17(20)13-7-6-12(22-11(2)19)9-15(13)21-10/h3-9H,1-2H3.
What are the key properties of (2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate?
(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate has a molecular weight of 295.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate is sourced from PubChem (CID 728465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).