ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate

C16H20N2O5 — CID 44597526

IUPACethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H20N2O5/c1-5-23-16(19)12-8-17-10-18(12)9-11-6-13(20-2)15(22-4)14(7-11)21-3/h6-8,10H,5,9H2,1-4H3
InChIKeyLHVVKRDOPBDIFU-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.13
Rot. Bonds7

About ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate

ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate (PubChem CID 44597526) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate
PubChem CID44597526
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H20N2O5/c1-5-23-16(19)12-8-17-10-18(12)9-11-6-13(20-2)15(22-4)14(7-11)21-3/h6-8,10H,5,9H2,1-4H3
InChIKeyLHVVKRDOPBDIFU-UHFFFAOYSA-N
XLogP2.13
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate (CID 44597526) is ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate is CCOC(=O)c1cncn1Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate?
The InChIKey is LHVVKRDOPBDIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-5-23-16(19)12-8-17-10-18(12)9-11-6-13(20-2)15(22-4)14(7-11)21-3/h6-8,10H,5,9H2,1-4H3.
What are the key properties of ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate?
ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate is sourced from PubChem (CID 44597526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).