4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one

C24H20NO3+ — CID 8858682

IUPAC4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(C[n+]3ccc(C(=O)c4ccccc4)cc3)cc(=O)oc2c1
InChIInChI=1S/C24H20NO3/c1-2-17-8-9-21-20(15-23(26)28-22(21)14-17)16-25-12-10-19(11-13-25)24(27)18-6-4-3-5-7-18/h3-15H,2,16H2,1H3/q+1
InChIKeyMDYSQXYCPIROOU-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.92
Rot. Bonds5

About 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one

4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one (PubChem CID 8858682) has the molecular formula C24H20NO3+ and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one
PubChem CID8858682
Molecular FormulaC24H20NO3+
Molecular Weight370.43 g/mol
Exact Mass370.14
IUPAC Name4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(C[n+]3ccc(C(=O)c4ccccc4)cc3)cc(=O)oc2c1
InChIInChI=1S/C24H20NO3/c1-2-17-8-9-21-20(15-23(26)28-22(21)14-17)16-25-12-10-19(11-13-25)24(27)18-6-4-3-5-7-18/h3-15H,2,16H2,1H3/q+1
InChIKeyMDYSQXYCPIROOU-UHFFFAOYSA-N
XLogP3.92
TPSA51.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264105
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
CID 9413628
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one
CID 8855514
(7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate
CID 46692406
(7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate
CID 7985274
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980
2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide
CID 9347721
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate
CID 176776956
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one?
The IUPAC name of 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one (CID 8858682) is 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one.
What is the SMILES notation for 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one?
The canonical SMILES for 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one is CCc1ccc2c(C[n+]3ccc(C(=O)c4ccccc4)cc3)cc(=O)oc2c1.
What is the InChIKey of 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one?
The InChIKey is MDYSQXYCPIROOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20NO3/c1-2-17-8-9-21-20(15-23(26)28-22(21)14-17)16-25-12-10-19(11-13-25)24(27)18-6-4-3-5-7-18/h3-15H,2,16H2,1H3/q+1.
What are the key properties of 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one?
4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one has a molecular weight of 370.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one is sourced from PubChem (CID 8858682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).