4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate

C24H21NO3 — CID 44664741

IUPAC4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate
SMILESC[NH+](Cc1ccccc1)Cc1cc(=O)oc2cc(-c3ccccc3)c([O-])cc12
InChIInChI=1S/C24H21NO3/c1-25(15-17-8-4-2-5-9-17)16-19-12-24(27)28-23-14-20(22(26)13-21(19)23)18-10-6-3-7-11-18/h2-14,26H,15-16H2,1H3
InChIKeyRDYXMKZHLUIDJB-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.75
Rot. Bonds5

About 4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate

4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate (PubChem CID 44664741) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate.

Molecular Properties

Compound Name4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate
PubChem CID44664741
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate
SMILESC[NH+](Cc1ccccc1)Cc1cc(=O)oc2cc(-c3ccccc3)c([O-])cc12
InChIInChI=1S/C24H21NO3/c1-25(15-17-8-4-2-5-9-17)16-19-12-24(27)28-23-14-20(22(26)13-21(19)23)18-10-6-3-7-11-18/h2-14,26H,15-16H2,1H3
InChIKeyRDYXMKZHLUIDJB-UHFFFAOYSA-N
XLogP2.75
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198869
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
CID 8516750
6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate
CID 44664087
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate
CID 44664023
(3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8908844
(4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8024114
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(furan-2-ylmethyl)-methylazanium
CID 9332772
4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate
CID 44666248
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate
CID 44664592
7-ethoxy-6-ethyl-4-phenylchromen-2-one
CID 2888002
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
CID 44666462
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9337714

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate?
The IUPAC name of 4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate (CID 44664741) is 4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate.
What is the SMILES notation for 4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate?
The canonical SMILES for 4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate is C[NH+](Cc1ccccc1)Cc1cc(=O)oc2cc(-c3ccccc3)c([O-])cc12.
What is the InChIKey of 4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate?
The InChIKey is RDYXMKZHLUIDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-25(15-17-8-4-2-5-9-17)16-19-12-24(27)28-23-14-20(22(26)13-21(19)23)18-10-6-3-7-11-18/h2-14,26H,15-16H2,1H3.
What are the key properties of 4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate?
4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate has a molecular weight of 371.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate is sourced from PubChem (CID 44664741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).