ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate

C16H18N2O6 — CID 44597626

IUPACethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H18N2O6/c1-5-24-16(20)11-8-17-9-18(11)15(19)10-6-12(21-2)14(23-4)13(7-10)22-3/h6-9H,5H2,1-4H3
InChIKeyNHGAUOBMSQLANB-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.77
Rot. Bonds6

About ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate

ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate (PubChem CID 44597626) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate
PubChem CID44597626
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Nameethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H18N2O6/c1-5-24-16(20)11-8-17-9-18(11)15(19)10-6-12(21-2)14(23-4)13(7-10)22-3/h6-9H,5H2,1-4H3
InChIKeyNHGAUOBMSQLANB-UHFFFAOYSA-N
XLogP1.77
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate (CID 44597626) is ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate is CCOC(=O)c1cncn1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate?
The InChIKey is NHGAUOBMSQLANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-5-24-16(20)11-8-17-9-18(11)15(19)10-6-12(21-2)14(23-4)13(7-10)22-3/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate?
ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4,5-trimethoxybenzoyl)imidazole-4-carboxylate is sourced from PubChem (CID 44597626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).