ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate

C13H12Cl2N2O2 — CID 69038701

IUPACethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)ncn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N2O2/c1-3-19-13(18)12-8(2)16-7-17(12)9-4-5-10(14)11(15)6-9/h4-7H,3H2,1-2H3
InChIKeyVEQPMMFEGANTLX-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.66
Rot. Bonds3

About ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate

ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate (PubChem CID 69038701) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate
PubChem CID69038701
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Nameethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)ncn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N2O2/c1-3-19-13(18)12-8(2)16-7-17(12)9-4-5-10(14)11(15)6-9/h4-7H,3H2,1-2H3
InChIKeyVEQPMMFEGANTLX-UHFFFAOYSA-N
XLogP3.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate (CID 69038701) is ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate is CCOC(=O)c1c(C)ncn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate?
The InChIKey is VEQPMMFEGANTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-3-19-13(18)12-8(2)16-7-17(12)9-4-5-10(14)11(15)6-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate?
ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate has a molecular weight of 299.16 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 69038701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).