[3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate

C20H17N2O4+ — CID 5172971

IUPAC[3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate
SMILESCCC(=O)Oc1ccc2cc(-c3[nH]c4ccccc4[n+]3C)c(=O)oc2c1
InChIInChI=1S/C20H16N2O4/c1-3-18(23)25-13-9-8-12-10-14(20(24)26-17(12)11-13)19-21-15-6-4-5-7-16(15)22(19)2/h4-11H,3H2,1-2H3/p+1
InChIKeyTZGLFTDSHMWZGW-UHFFFAOYSA-O
MW349.37 g/mol
LogP3.08
Rot. Bonds3

About [3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate

[3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate (PubChem CID 5172971) has the molecular formula C20H17N2O4+ and a molecular weight of 349.37 g/mol. Its IUPAC name is [3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate.

Molecular Properties

Compound Name[3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate
PubChem CID5172971
Molecular FormulaC20H17N2O4+
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name[3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate
SMILESCCC(=O)Oc1ccc2cc(-c3[nH]c4ccccc4[n+]3C)c(=O)oc2c1
InChIInChI=1S/C20H16N2O4/c1-3-18(23)25-13-9-8-12-10-14(20(24)26-17(12)11-13)19-21-15-6-4-5-7-16(15)22(19)2/h4-11H,3H2,1-2H3/p+1
InChIKeyTZGLFTDSHMWZGW-UHFFFAOYSA-O
XLogP3.08
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
CID 143982034
7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 6200999
7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one
CID 6263219
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
CID 147236134
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-ethoxyphenoxy)acetate
CID 19186836

Frequently Asked Questions

What is the IUPAC name of [3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate?
The IUPAC name of [3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate (CID 5172971) is [3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate.
What is the SMILES notation for [3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate?
The canonical SMILES for [3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate is CCC(=O)Oc1ccc2cc(-c3[nH]c4ccccc4[n+]3C)c(=O)oc2c1.
What is the InChIKey of [3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate?
The InChIKey is TZGLFTDSHMWZGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16N2O4/c1-3-18(23)25-13-9-8-12-10-14(20(24)26-17(12)11-13)19-21-15-6-4-5-7-16(15)22(19)2/h4-11H,3H2,1-2H3/p+1.
What are the key properties of [3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate?
[3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate has a molecular weight of 349.37 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate is sourced from PubChem (CID 5172971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).