ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate

C21H22N2O3 — CID 69135072

IUPACethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc(C)n2C)c2c1CCC(c1ccccc1)O2
InChIInChI=1S/C21H22N2O3/c1-4-25-21(24)16-12-17-19(22-13(2)23(17)3)20-15(16)10-11-18(26-20)14-8-6-5-7-9-14/h5-9,12,18H,4,10-11H2,1-3H3
InChIKeyLTWJWEYVDQGXFH-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.12
Rot. Bonds3

About ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate

ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate (PubChem CID 69135072) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate
PubChem CID69135072
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc(C)n2C)c2c1CCC(c1ccccc1)O2
InChIInChI=1S/C21H22N2O3/c1-4-25-21(24)16-12-17-19(22-13(2)23(17)3)20-15(16)10-11-18(26-20)14-8-6-5-7-9-14/h5-9,12,18H,4,10-11H2,1-3H3
InChIKeyLTWJWEYVDQGXFH-UHFFFAOYSA-N
XLogP4.12
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate (CID 69135072) is ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate is CCOC(=O)c1cc2c(nc(C)n2C)c2c1CCC(c1ccccc1)O2.
What is the InChIKey of ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate?
The InChIKey is LTWJWEYVDQGXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-25-21(24)16-12-17-19(22-13(2)23(17)3)20-15(16)10-11-18(26-20)14-8-6-5-7-9-14/h5-9,12,18H,4,10-11H2,1-3H3.
What are the key properties of ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate?
ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate is sourced from PubChem (CID 69135072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).