[2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate

C18H17NO5 — CID 15925507

IUPAC[2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(n1ccccc1=O)C(=O)C(C)(C)O2
InChIInChI=1S/C18H17NO5/c1-11(20)23-12-7-8-14-13(10-12)16(17(22)18(2,3)24-14)19-9-5-4-6-15(19)21/h4-10,16H,1-3H3
InChIKeyCZRYCXYENUJJER-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.10
Rot. Bonds2

About [2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate

[2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate (PubChem CID 15925507) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate.

Molecular Properties

Compound Name[2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate
PubChem CID15925507
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(n1ccccc1=O)C(=O)C(C)(C)O2
InChIInChI=1S/C18H17NO5/c1-11(20)23-12-7-8-14-13(10-12)16(17(22)18(2,3)24-14)19-9-5-4-6-15(19)21/h4-10,16H,1-3H3
InChIKeyCZRYCXYENUJJER-UHFFFAOYSA-N
XLogP2.10
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate?
The IUPAC name of [2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate (CID 15925507) is [2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate.
What is the SMILES notation for [2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate?
The canonical SMILES for [2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate is CC(=O)Oc1ccc2c(c1)C(n1ccccc1=O)C(=O)C(C)(C)O2.
What is the InChIKey of [2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate?
The InChIKey is CZRYCXYENUJJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-11(20)23-12-7-8-14-13(10-12)16(17(22)18(2,3)24-14)19-9-5-4-6-15(19)21/h4-10,16H,1-3H3.
What are the key properties of [2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate?
[2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate has a molecular weight of 327.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-oxo-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl] acetate is sourced from PubChem (CID 15925507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).