[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate

C19H18N2O5 — CID 22122800

IUPAC[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate
SMILESCC(=O)Oc1ccn(C2c3cc(C#N)ccc3OC(C)(C)C2O)c(=O)c1
InChIInChI=1S/C19H18N2O5/c1-11(22)25-13-6-7-21(16(23)9-13)17-14-8-12(10-20)4-5-15(14)26-19(2,3)18(17)24/h4-9,17-18,24H,1-3H3
InChIKeyOCPOWGADCNPLSZ-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.77
Rot. Bonds2

About [1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate

[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate (PubChem CID 22122800) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is [1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate.

Molecular Properties

Compound Name[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate
PubChem CID22122800
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate
SMILESCC(=O)Oc1ccn(C2c3cc(C#N)ccc3OC(C)(C)C2O)c(=O)c1
InChIInChI=1S/C19H18N2O5/c1-11(22)25-13-6-7-21(16(23)9-13)17-14-8-12(10-20)4-5-15(14)26-19(2,3)18(17)24/h4-9,17-18,24H,1-3H3
InChIKeyOCPOWGADCNPLSZ-UHFFFAOYSA-N
XLogP1.77
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate?
The IUPAC name of [1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate (CID 22122800) is [1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate.
What is the SMILES notation for [1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate?
The canonical SMILES for [1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate is CC(=O)Oc1ccn(C2c3cc(C#N)ccc3OC(C)(C)C2O)c(=O)c1.
What is the InChIKey of [1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate?
The InChIKey is OCPOWGADCNPLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-11(22)25-13-6-7-21(16(23)9-13)17-14-8-12(10-20)4-5-15(14)26-19(2,3)18(17)24/h4-9,17-18,24H,1-3H3.
What are the key properties of [1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate?
[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate has a molecular weight of 354.36 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate is sourced from PubChem (CID 22122800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).