ethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate

C20H25NO4 — CID 54712652

IUPACethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1
InChIInChI=1S/C20H25NO4/c1-3-25-20(24)16-17(14-7-5-4-6-8-14)21(19(23)18(16)22)15-11-9-13(2)10-12-15/h9-12,14,17,22H,3-8H2,1-2H3
InChIKeyRLMGQZOUXZOSKE-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.67
Rot. Bonds4

About ethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate

ethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54712652) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54712652
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nameethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1
InChIInChI=1S/C20H25NO4/c1-3-25-20(24)16-17(14-7-5-4-6-8-14)21(19(23)18(16)22)15-11-9-13(2)10-12-15/h9-12,14,17,22H,3-8H2,1-2H3
InChIKeyRLMGQZOUXZOSKE-UHFFFAOYSA-N
XLogP3.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 54712652) is ethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1.
What is the InChIKey of ethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is RLMGQZOUXZOSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-25-20(24)16-17(14-7-5-4-6-8-14)21(19(23)18(16)22)15-11-9-13(2)10-12-15/h9-12,14,17,22H,3-8H2,1-2H3.
What are the key properties of ethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54712652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).