4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one

C21H19N2O2+ — CID 8855514

IUPAC4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one
SMILESC=Cn1c[n+](Cc2cc(=O)oc3cc(CC)ccc23)c2ccccc21
InChIInChI=1S/C21H19N2O2/c1-3-15-9-10-17-16(12-21(24)25-20(17)11-15)13-23-14-22(4-2)18-7-5-6-8-19(18)23/h4-12,14H,2-3,13H2,1H3/q+1
InChIKeyRECMRFAMMVEYOQ-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.75
Rot. Bonds4

About 4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one

4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one (PubChem CID 8855514) has the molecular formula C21H19N2O2+ and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one
PubChem CID8855514
Molecular FormulaC21H19N2O2+
Molecular Weight331.40 g/mol
Exact Mass331.14
IUPAC Name4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one
SMILESC=Cn1c[n+](Cc2cc(=O)oc3cc(CC)ccc23)c2ccccc21
InChIInChI=1S/C21H19N2O2/c1-3-15-9-10-17-16(12-21(24)25-20(17)11-15)13-23-14-22(4-2)18-7-5-6-8-19(18)23/h4-12,14H,2-3,13H2,1H3/q+1
InChIKeyRECMRFAMMVEYOQ-UHFFFAOYSA-N
XLogP3.75
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.75
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

4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one
CID 8858682
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
7-ethyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]chromen-2-one
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7-ethyl-4-methylchromen-2-one
CID 5160585
4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one
CID 7815926
7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 71900140
3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9010709
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727060
3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1-methylimidazolidine-2,4-dione
CID 8014740
4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one
CID 9346684
7-ethyl-4-[(2-phenoxyethylamino)methyl]chromen-2-one
CID 9256149
7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one
CID 110880993

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one?
The IUPAC name of 4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one (CID 8855514) is 4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one.
What is the SMILES notation for 4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one?
The canonical SMILES for 4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one is C=Cn1c[n+](Cc2cc(=O)oc3cc(CC)ccc23)c2ccccc21.
What is the InChIKey of 4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one?
The InChIKey is RECMRFAMMVEYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2O2/c1-3-15-9-10-17-16(12-21(24)25-20(17)11-15)13-23-14-22(4-2)18-7-5-6-8-19(18)23/h4-12,14H,2-3,13H2,1H3/q+1.
What are the key properties of 4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one?
4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one has a molecular weight of 331.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethenylbenzimidazol-1-ium-1-yl)methyl]-7-ethylchromen-2-one is sourced from PubChem (CID 8855514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).