(1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C17H14N2O4 — CID 90538204

IUPAC(1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCn1cnc2cc(OC(=O)C3COc4ccccc4O3)ccc21
InChIInChI=1S/C17H14N2O4/c1-19-10-18-12-8-11(6-7-13(12)19)22-17(20)16-9-21-14-4-2-3-5-15(14)23-16/h2-8,10,16H,9H2,1H3
InChIKeyYLYBHSYITWYAEL-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.32
Rot. Bonds2

About (1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate

(1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 90538204) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID90538204
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCn1cnc2cc(OC(=O)C3COc4ccccc4O3)ccc21
InChIInChI=1S/C17H14N2O4/c1-19-10-18-12-8-11(6-7-13(12)19)22-17(20)16-9-21-14-4-2-3-5-15(14)23-16/h2-8,10,16H,9H2,1H3
InChIKeyYLYBHSYITWYAEL-UHFFFAOYSA-N
XLogP2.32
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7926832
(4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7741127
methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100775721
pyridin-2-yl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2913239
1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate
CID 90538186
7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one
CID 126896774
(1-methylbenzimidazol-5-yl) 1-benzofuran-2-carboxylate
CID 71790638
(1-methylbenzimidazol-5-yl) 2-chloroacetate
CID 90538090
(1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate
CID 90538249
(1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate
CID 90538082
(1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate
CID 90538033
(3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8612575

Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of (1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 90538204) is (1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cn1cnc2cc(OC(=O)C3COc4ccccc4O3)ccc21.
What is the InChIKey of (1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is YLYBHSYITWYAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-19-10-18-12-8-11(6-7-13(12)19)22-17(20)16-9-21-14-4-2-3-5-15(14)23-16/h2-8,10,16H,9H2,1H3.
What are the key properties of (1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
(1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 90538204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).