[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate

C19H14N2O4 — CID 708260

IUPAC[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
InChIInChI=1S/C19H14N2O4/c1-11(22)24-13-8-7-12-9-14(19(23)25-17(12)10-13)18-20-15-5-3-4-6-16(15)21(18)2/h3-10H,1-2H3
InChIKeyBTPRCGPGOMONJP-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.27
Rot. Bonds2

About [3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate

[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate (PubChem CID 708260) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is [3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate
PubChem CID708260
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
InChIInChI=1S/C19H14N2O4/c1-11(22)24-13-8-7-12-9-14(19(23)25-17(12)10-13)18-20-15-5-3-4-6-16(15)21(18)2/h3-10H,1-2H3
InChIKeyBTPRCGPGOMONJP-UHFFFAOYSA-N
XLogP3.27
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate?
The IUPAC name of [3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate (CID 708260) is [3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1.
What is the InChIKey of [3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate?
The InChIKey is BTPRCGPGOMONJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-11(22)24-13-8-7-12-9-14(19(23)25-17(12)10-13)18-20-15-5-3-4-6-16(15)21(18)2/h3-10H,1-2H3.
What are the key properties of [3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate?
[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate has a molecular weight of 334.33 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 708260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).