4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one

C19H19NO5 — CID 19880313

IUPAC4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one
SMILESCC(=O)c1ccc2c(c1)C(Oc1cc[nH]c(=O)c1)=C(CO)C(C)(C)O2
InChIInChI=1S/C19H19NO5/c1-11(22)12-4-5-16-14(8-12)18(15(10-21)19(2,3)25-16)24-13-6-7-20-17(23)9-13/h4-9,21H,10H2,1-3H3,(H,20,23)
InChIKeyBOLIGZONRRCNMI-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.53
Rot. Bonds4

About 4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one

4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one (PubChem CID 19880313) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one
PubChem CID19880313
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one
SMILESCC(=O)c1ccc2c(c1)C(Oc1cc[nH]c(=O)c1)=C(CO)C(C)(C)O2
InChIInChI=1S/C19H19NO5/c1-11(22)12-4-5-16-14(8-12)18(15(10-21)19(2,3)25-16)24-13-6-7-20-17(23)9-13/h4-9,21H,10H2,1-3H3,(H,20,23)
InChIKeyBOLIGZONRRCNMI-UHFFFAOYSA-N
XLogP2.53
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one?
The IUPAC name of 4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one (CID 19880313) is 4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one.
What is the SMILES notation for 4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one?
The canonical SMILES for 4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one is CC(=O)c1ccc2c(c1)C(Oc1cc[nH]c(=O)c1)=C(CO)C(C)(C)O2.
What is the InChIKey of 4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one?
The InChIKey is BOLIGZONRRCNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-11(22)12-4-5-16-14(8-12)18(15(10-21)19(2,3)25-16)24-13-6-7-20-17(23)9-13/h4-9,21H,10H2,1-3H3,(H,20,23).
What are the key properties of 4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one?
4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one has a molecular weight of 341.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetyl-3-(hydroxymethyl)-2,2-dimethylchromen-4-yl]oxy-1H-pyridin-2-one is sourced from PubChem (CID 19880313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).