4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide

C23H20N2O5 — CID 166771523

IUPAC4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide
SMILESCc1c(OC(c2ccc(C(N)=O)cc2)c2cccc[n+]2[O-])ccc2c1OCCC2=O
InChIInChI=1S/C23H20N2O5/c1-14-20(10-9-17-19(26)11-13-29-21(14)17)30-22(18-4-2-3-12-25(18)28)15-5-7-16(8-6-15)23(24)27/h2-10,12,22H,11,13H2,1H3,(H2,24,27)
InChIKeyZZKFRVCXUTYZAW-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.86
Rot. Bonds5

About 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide

4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide (PubChem CID 166771523) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide
PubChem CID166771523
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide
SMILESCc1c(OC(c2ccc(C(N)=O)cc2)c2cccc[n+]2[O-])ccc2c1OCCC2=O
InChIInChI=1S/C23H20N2O5/c1-14-20(10-9-17-19(26)11-13-29-21(14)17)30-22(18-4-2-3-12-25(18)28)15-5-7-16(8-6-15)23(24)27/h2-10,12,22H,11,13H2,1H3,(H2,24,27)
InChIKeyZZKFRVCXUTYZAW-UHFFFAOYSA-N
XLogP2.86
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide?
The IUPAC name of 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide (CID 166771523) is 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide.
What is the SMILES notation for 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide?
The canonical SMILES for 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide is Cc1c(OC(c2ccc(C(N)=O)cc2)c2cccc[n+]2[O-])ccc2c1OCCC2=O.
What is the InChIKey of 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide?
The InChIKey is ZZKFRVCXUTYZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-14-20(10-9-17-19(26)11-13-29-21(14)17)30-22(18-4-2-3-12-25(18)28)15-5-7-16(8-6-15)23(24)27/h2-10,12,22H,11,13H2,1H3,(H2,24,27).
What are the key properties of 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide?
4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide has a molecular weight of 404.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide is sourced from PubChem (CID 166771523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).