ethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate

C17H18N2O4 — CID 16752765

IUPACethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1C1c2ccccc2C(=O)OC1(C)C
InChIInChI=1S/C17H18N2O4/c1-4-22-16(21)13-9-18-10-19(13)14-11-7-5-6-8-12(11)15(20)23-17(14,2)3/h5-10,14H,4H2,1-3H3
InChIKeyRIKRXYKHWAQYAY-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.60
Rot. Bonds3

About ethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate

ethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate (PubChem CID 16752765) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate
PubChem CID16752765
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nameethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1C1c2ccccc2C(=O)OC1(C)C
InChIInChI=1S/C17H18N2O4/c1-4-22-16(21)13-9-18-10-19(13)14-11-7-5-6-8-12(11)15(20)23-17(14,2)3/h5-10,14H,4H2,1-3H3
InChIKeyRIKRXYKHWAQYAY-UHFFFAOYSA-N
XLogP2.60
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate?
The IUPAC name of ethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate (CID 16752765) is ethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate is CCOC(=O)c1cncn1C1c2ccccc2C(=O)OC1(C)C.
What is the InChIKey of ethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate?
The InChIKey is RIKRXYKHWAQYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-4-22-16(21)13-9-18-10-19(13)14-11-7-5-6-8-12(11)15(20)23-17(14,2)3/h5-10,14H,4H2,1-3H3.
What are the key properties of ethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate?
ethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,3-dimethyl-1-oxo-4H-isochromen-4-yl)imidazole-4-carboxylate is sourced from PubChem (CID 16752765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).