propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate

C18H22N2O4 — CID 174586542

IUPACpropan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate
SMILESCCOC(=O)c1ccc(-n2c(C)nc(C(=O)OC(C)C)c2C)cc1
InChIInChI=1S/C18H22N2O4/c1-6-23-17(21)14-7-9-15(10-8-14)20-12(4)16(19-13(20)5)18(22)24-11(2)3/h7-11H,6H2,1-5H3
InChIKeyJVLNBWRWNODTML-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.23
Rot. Bonds5

About propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate

propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate (PubChem CID 174586542) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate
PubChem CID174586542
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namepropan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate
SMILESCCOC(=O)c1ccc(-n2c(C)nc(C(=O)OC(C)C)c2C)cc1
InChIInChI=1S/C18H22N2O4/c1-6-23-17(21)14-7-9-15(10-8-14)20-12(4)16(19-13(20)5)18(22)24-11(2)3/h7-11H,6H2,1-5H3
InChIKeyJVLNBWRWNODTML-UHFFFAOYSA-N
XLogP3.23
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
CID 20888090
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate
CID 16647708
ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate
CID 3427193
ethyl 4-(5-amino-3-propan-2-ylpyrazol-1-yl)benzoate
CID 58945244
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
ethyl 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylate
CID 164852991
ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate
CID 19759351
propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate
CID 50889004

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate?
The IUPAC name of propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate (CID 174586542) is propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate?
The canonical SMILES for propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate is CCOC(=O)c1ccc(-n2c(C)nc(C(=O)OC(C)C)c2C)cc1.
What is the InChIKey of propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate?
The InChIKey is JVLNBWRWNODTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-6-23-17(21)14-7-9-15(10-8-14)20-12(4)16(19-13(20)5)18(22)24-11(2)3/h7-11H,6H2,1-5H3.
What are the key properties of propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate?
propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate is sourced from PubChem (CID 174586542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).