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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7,10-Trimethoxy-2-pyridin-2-ylbenzo[h]chromen-4-one
CID 162655045
[7-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-4-yl]-[3-methyl-4-[2-(8H-1,7-naphthyridin-7-yl)ethoxy]phenyl]methanone
CID 168292784
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one
CID 25128776
1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
CID 70665386
3-Phenyl-7-(2-pyridylmethoxy)-2-[(4-pyridylmethyl)thio]-4H-1-benzopyran-4-one
CID 23644952
7-methoxy-6-propyl-3-(pyridin-2-yl)-4H-chromen-4-one
CID 740743
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide
CID 10409769
(E)-3-pyridin-2-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 10424821
7-Methoxy-2-(pyridin-2-YL)chroman-4-one
CID 10562942
2,3-Dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one
CID 24747810
1-Methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one
CID 24818804
1-Methoxy-6-(2-pyridin-2-ylethynyl)xanthen-9-one
CID 24818806

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).