ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate

C21H18BrN3O3 — CID 175550767

IUPACethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#N)c2OCc2ccc(Br)cc2)[nH]c1C
InChIInChI=1S/C21H18BrN3O3/c1-3-27-21(26)18-13(2)24-20(25-18)17-6-4-5-15(11-23)19(17)28-12-14-7-9-16(22)10-8-14/h4-10H,3,12H2,1-2H3,(H,24,25)
InChIKeyFKRVAFHLCWVYRA-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.78
Rot. Bonds6

About ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate

ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 175550767) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate
PubChem CID175550767
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Nameethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#N)c2OCc2ccc(Br)cc2)[nH]c1C
InChIInChI=1S/C21H18BrN3O3/c1-3-27-21(26)18-13(2)24-20(25-18)17-6-4-5-15(11-23)19(17)28-12-14-7-9-16(22)10-8-14/h4-10H,3,12H2,1-2H3,(H,24,25)
InChIKeyFKRVAFHLCWVYRA-UHFFFAOYSA-N
XLogP4.78
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate (CID 175550767) is ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2cccc(C#N)c2OCc2ccc(Br)cc2)[nH]c1C.
What is the InChIKey of ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is FKRVAFHLCWVYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c1-3-27-21(26)18-13(2)24-20(25-18)17-6-4-5-15(11-23)19(17)28-12-14-7-9-16(22)10-8-14/h4-10H,3,12H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate?
ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 440.30 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 175550767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).