(1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate

C17H16N2O3 — CID 90538160

IUPAC(1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc3c(c2)ncn3C)cc1
InChIInChI=1S/C17H16N2O3/c1-19-11-18-15-10-14(7-8-16(15)19)22-17(20)9-12-3-5-13(21-2)6-4-12/h3-8,10-11H,9H2,1-2H3
InChIKeyYDPLDVZNJPDQBB-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.73
Rot. Bonds4

About (1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate

(1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate (PubChem CID 90538160) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate
PubChem CID90538160
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc3c(c2)ncn3C)cc1
InChIInChI=1S/C17H16N2O3/c1-19-11-18-15-10-14(7-8-16(15)19)22-17(20)9-12-3-5-13(21-2)6-4-12/h3-8,10-11H,9H2,1-2H3
InChIKeyYDPLDVZNJPDQBB-UHFFFAOYSA-N
XLogP2.73
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methylbenzimidazol-5-yl) 2-chloroacetate
CID 90538090
(1-methylbenzimidazol-5-yl) 4-bromobutanoate
CID 90538196
(1-methylbenzimidazol-5-yl) 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 90538252
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
(3,5-dimethoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 8753262
N-[2-(4-methoxyphenyl)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 110692591
(1-methylbenzimidazol-5-yl) N-ethylcarbamate
CID 90538309
(1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 90538029
(1-methylbenzimidazol-5-yl) N-(2-methoxyphenyl)carbamate
CID 90538276
(1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate
CID 90538082
1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate
CID 90538186
N-(3-methoxyphenyl)-2-(1-methylbenzimidazol-5-yl)acetamide
CID 110772965

Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate?
The IUPAC name of (1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate (CID 90538160) is (1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc3c(c2)ncn3C)cc1.
What is the InChIKey of (1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate?
The InChIKey is YDPLDVZNJPDQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-19-11-18-15-10-14(7-8-16(15)19)22-17(20)9-12-3-5-13(21-2)6-4-12/h3-8,10-11H,9H2,1-2H3.
What are the key properties of (1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate?
(1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate has a molecular weight of 296.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl) 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 90538160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).