2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione

C19H18N2O4 — CID 18431184

IUPAC2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione
SMILESCOc1ccc(/C=C/c2nc3c([nH]2)C(=O)C(C)=C(C)C3=O)cc1OC
InChIInChI=1S/C19H18N2O4/c1-10-11(2)19(23)17-16(18(10)22)20-15(21-17)8-6-12-5-7-13(24-3)14(9-12)25-4/h5-9H,1-4H3,(H,20,21)/b8-6+
InChIKeyFMNIIPCIVIAMRR-SOFGYWHQSA-N
MW338.36 g/mol
LogP3.31
Rot. Bonds4

About 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione (PubChem CID 18431184) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione
PubChem CID18431184
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione
SMILESCOc1ccc(/C=C/c2nc3c([nH]2)C(=O)C(C)=C(C)C3=O)cc1OC
InChIInChI=1S/C19H18N2O4/c1-10-11(2)19(23)17-16(18(10)22)20-15(21-17)8-6-12-5-7-13(24-3)14(9-12)25-4/h5-9H,1-4H3,(H,20,21)/b8-6+
InChIKeyFMNIIPCIVIAMRR-SOFGYWHQSA-N
XLogP3.31
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione?
The IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione (CID 18431184) is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione.
What is the SMILES notation for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione?
The canonical SMILES for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione is COc1ccc(/C=C/c2nc3c([nH]2)C(=O)C(C)=C(C)C3=O)cc1OC.
What is the InChIKey of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione?
The InChIKey is FMNIIPCIVIAMRR-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-10-11(2)19(23)17-16(18(10)22)20-15(21-17)8-6-12-5-7-13(24-3)14(9-12)25-4/h5-9H,1-4H3,(H,20,21)/b8-6+.
What are the key properties of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione?
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione has a molecular weight of 338.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione is sourced from PubChem (CID 18431184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).