ethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate

C23H21N3O5 — CID 162673602

IUPACethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H21N3O5/c1-4-30-23(28)20-15(2)25-21(19-7-5-6-17(12-19)13-24)26(20)31-14-16-8-10-18(11-9-16)22(27)29-3/h5-12H,4,14H2,1-3H3
InChIKeyDAWQQWNZRPOXKX-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.32
Rot. Bonds7

About ethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate

ethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate (PubChem CID 162673602) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is ethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate
PubChem CID162673602
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Nameethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H21N3O5/c1-4-30-23(28)20-15(2)25-21(19-7-5-6-17(12-19)13-24)26(20)31-14-16-8-10-18(11-9-16)22(27)29-3/h5-12H,4,14H2,1-3H3
InChIKeyDAWQQWNZRPOXKX-UHFFFAOYSA-N
XLogP3.32
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate (CID 162673602) is ethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate is CCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate?
The InChIKey is DAWQQWNZRPOXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-4-30-23(28)20-15(2)25-21(19-7-5-6-17(12-19)13-24)26(20)31-14-16-8-10-18(11-9-16)22(27)29-3/h5-12H,4,14H2,1-3H3.
What are the key properties of ethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate?
ethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyanophenyl)-3-[(4-methoxycarbonylphenyl)methoxy]-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 162673602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).