(4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate

C18H18N2O4 — CID 153352298

IUPAC(4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate
SMILESCC(=O)Oc1c(OC(C)=O)c2[nH]c(C(C)C)nc2c2ccccc12
InChIInChI=1S/C18H18N2O4/c1-9(2)18-19-14-12-7-5-6-8-13(12)16(23-10(3)21)17(15(14)20-18)24-11(4)22/h5-9H,1-4H3,(H,19,20)
InChIKeyAVOHFFZFPUJMSZ-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.69
Rot. Bonds3

About (4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate

(4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate (PubChem CID 153352298) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate
PubChem CID153352298
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate
SMILESCC(=O)Oc1c(OC(C)=O)c2[nH]c(C(C)C)nc2c2ccccc12
InChIInChI=1S/C18H18N2O4/c1-9(2)18-19-14-12-7-5-6-8-13(12)16(23-10(3)21)17(15(14)20-18)24-11(4)22/h5-9H,1-4H3,(H,19,20)
InChIKeyAVOHFFZFPUJMSZ-UHFFFAOYSA-N
XLogP3.69
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.69
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-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol
CID 123803378
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate
CID 22663368
(4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate
CID 19872930
4-propan-2-yl-15-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene
CID 136642631
(2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate
CID 92644445
[1-(3H-imidazo[4,5-c]quinolin-2-yl)-3-methylbutyl] acetate
CID 70024749
2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 58932987
(10-acetyloxy-11-oxobenzo[b]fluoren-5-yl) acetate
CID 15294322
(2,3-dihydroxynaphthalen-1-yl) acetate
CID 154088408
[2,6-bis(2-propan-2-ylphenyl)phenyl] acetate
CID 101088092
(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
CID 19873003

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate?
The IUPAC name of (4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate (CID 153352298) is (4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate.
What is the SMILES notation for (4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate?
The canonical SMILES for (4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate is CC(=O)Oc1c(OC(C)=O)c2[nH]c(C(C)C)nc2c2ccccc12.
What is the InChIKey of (4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate?
The InChIKey is AVOHFFZFPUJMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-9(2)18-19-14-12-7-5-6-8-13(12)16(23-10(3)21)17(15(14)20-18)24-11(4)22/h5-9H,1-4H3,(H,19,20).
What are the key properties of (4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate?
(4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate has a molecular weight of 326.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2-propan-2-yl-3H-benzo[e]benzimidazol-5-yl) acetate is sourced from PubChem (CID 153352298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).