ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate

C18H22N2O4 — CID 59324668

IUPACethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(CC2(O)CCOCC2)c1-c1ccccc1
InChIInChI=1S/C18H22N2O4/c1-2-24-17(21)15-16(14-6-4-3-5-7-14)20(13-19-15)12-18(22)8-10-23-11-9-18/h3-7,13,22H,2,8-12H2,1H3
InChIKeyTUBMGCRFSUXPKI-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.27
Rot. Bonds5

About ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate

ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate (PubChem CID 59324668) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate
PubChem CID59324668
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(CC2(O)CCOCC2)c1-c1ccccc1
InChIInChI=1S/C18H22N2O4/c1-2-24-17(21)15-16(14-6-4-3-5-7-14)20(13-19-15)12-18(22)8-10-23-11-9-18/h3-7,13,22H,2,8-12H2,1H3
InChIKeyTUBMGCRFSUXPKI-UHFFFAOYSA-N
XLogP2.27
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate (CID 59324668) is ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate is CCOC(=O)c1ncn(CC2(O)CCOCC2)c1-c1ccccc1.
What is the InChIKey of ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate?
The InChIKey is TUBMGCRFSUXPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-24-17(21)15-16(14-6-4-3-5-7-14)20(13-19-15)12-18(22)8-10-23-11-9-18/h3-7,13,22H,2,8-12H2,1H3.
What are the key properties of ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate?
ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate is sourced from PubChem (CID 59324668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).