ethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate

C18H22ClFN2O3 — CID 67954578

IUPACethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate
SMILESCCOC(=O)C1(O)CN(c2cccc(Cl)c2F)C(CC2CCCC2)=N1
InChIInChI=1S/C18H22ClFN2O3/c1-2-25-17(23)18(24)11-22(14-9-5-8-13(19)16(14)20)15(21-18)10-12-6-3-4-7-12/h5,8-9,12,24H,2-4,6-7,10-11H2,1H3
InChIKeyVCKRNOJWCBYHOK-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.53
Rot. Bonds5

About ethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate

ethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate (PubChem CID 67954578) has the molecular formula C18H22ClFN2O3 and a molecular weight of 368.84 g/mol. Its IUPAC name is ethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate
PubChem CID67954578
Molecular FormulaC18H22ClFN2O3
Molecular Weight368.84 g/mol
Exact Mass368.13
IUPAC Nameethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate
SMILESCCOC(=O)C1(O)CN(c2cccc(Cl)c2F)C(CC2CCCC2)=N1
InChIInChI=1S/C18H22ClFN2O3/c1-2-25-17(23)18(24)11-22(14-9-5-8-13(19)16(14)20)15(21-18)10-12-6-3-4-7-12/h5,8-9,12,24H,2-4,6-7,10-11H2,1H3
InChIKeyVCKRNOJWCBYHOK-UHFFFAOYSA-N
XLogP3.53
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate (CID 67954578) is ethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate is CCOC(=O)C1(O)CN(c2cccc(Cl)c2F)C(CC2CCCC2)=N1.
What is the InChIKey of ethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate?
The InChIKey is VCKRNOJWCBYHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O3/c1-2-25-17(23)18(24)11-22(14-9-5-8-13(19)16(14)20)15(21-18)10-12-6-3-4-7-12/h5,8-9,12,24H,2-4,6-7,10-11H2,1H3.
What are the key properties of ethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate?
ethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate has a molecular weight of 368.84 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-2-fluorophenyl)-2-(cyclopentylmethyl)-5-hydroxy-4H-imidazole-5-carboxylate is sourced from PubChem (CID 67954578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).