[3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate

C19H14N2O4 — CID 5035824

IUPAC[3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4[nH]3)c(C)oc2c1
InChIInChI=1S/C19H14N2O4/c1-10-17(19-20-14-5-3-4-6-15(14)21-19)18(23)13-8-7-12(25-11(2)22)9-16(13)24-10/h3-9H,1-2H3,(H,20,21)
InChIKeyVGYPHVBKJWROOM-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.57
Rot. Bonds2

About [3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate

[3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate (PubChem CID 5035824) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
PubChem CID5035824
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name[3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4[nH]3)c(C)oc2c1
InChIInChI=1S/C19H14N2O4/c1-10-17(19-20-14-5-3-4-6-15(14)21-19)18(23)13-8-7-12(25-11(2)22)9-16(13)24-10/h3-9H,1-2H3,(H,20,21)
InChIKeyVGYPHVBKJWROOM-UHFFFAOYSA-N
XLogP3.57
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
CID 728465
2-amino-3-(1H-benzimidazol-2-yl)-7-methoxychromen-4-one
CID 22695979
[3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
CID 987433
(2-phenyl-3H-benzimidazol-5-yl) acetate
CID 57208111
7-methoxy-2-methyl-3-quinolin-2-ylchromen-4-one
CID 2327583
ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate
CID 14844856
ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate
CID 30105048
7-ethoxy-2-methyl-3-quinolin-2-ylchromen-4-one
CID 23854701
[6-ethyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] acetate
CID 3092570
[3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
CID 168553239
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate (CID 5035824) is [3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4[nH]3)c(C)oc2c1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate?
The InChIKey is VGYPHVBKJWROOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-10-17(19-20-14-5-3-4-6-15(14)21-19)18(23)13-8-7-12(25-11(2)22)9-16(13)24-10/h3-9H,1-2H3,(H,20,21).
What are the key properties of [3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate?
[3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate has a molecular weight of 334.33 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 5035824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).