3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one

C17H12N2O3 — CID 791051

IUPAC3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12
InChIInChI=1S/C17H12N2O3/c1-21-14-8-4-5-10-9-11(17(20)22-15(10)14)16-18-12-6-2-3-7-13(12)19-16/h2-9H,1H3,(H,18,19)
InChIKeyDBZIRVVVKQSNGT-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.34
Rot. Bonds2

About 3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one

3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one (PubChem CID 791051) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one
PubChem CID791051
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12
InChIInChI=1S/C17H12N2O3/c1-21-14-8-4-5-10-9-11(17(20)22-15(10)14)16-18-12-6-2-3-7-13(12)19-16/h2-9H,1H3,(H,18,19)
InChIKeyDBZIRVVVKQSNGT-UHFFFAOYSA-N
XLogP3.34
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 94381
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Cra_10655
CID 447480
Cra_10656
CID 447482
Cra_11092
CID 447490
3-(1-Methylbenzimidazol-2-yl)chromen-2-one
CID 951231
ST076513
CID 732122
2-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazole
CID 393989
2-(1,3-benzodioxol-5-yl)-1H-benzimidazole
CID 242962
2-[(2-methylphenoxy)methyl]-1H-benzimidazole
CID 709499
2-Propen-1-one, 1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-
CID 5469980

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one (CID 791051) is 3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one is COc1cccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one?
The InChIKey is DBZIRVVVKQSNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3/c1-21-14-8-4-5-10-9-11(17(20)22-15(10)14)16-18-12-6-2-3-7-13(12)19-16/h2-9H,1H3,(H,18,19).
What are the key properties of 3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one?
3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one has a molecular weight of 292.29 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one is sourced from PubChem (CID 791051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).