ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate

C18H21NO4 — CID 132534427

IUPACethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)C(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C18H21NO4/c1-6-23-17(22)14-13(12-9-7-11(2)8-10-12)15(20)19(16(14)21)18(3,4)5/h7-10H,6H2,1-5H3
InChIKeyVRZSGVAHWBJSLJ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.48
Rot. Bonds3

About ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate

ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate (PubChem CID 132534427) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate
PubChem CID132534427
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nameethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)C(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C18H21NO4/c1-6-23-17(22)14-13(12-9-7-11(2)8-10-12)15(20)19(16(14)21)18(3,4)5/h7-10H,6H2,1-5H3
InChIKeyVRZSGVAHWBJSLJ-UHFFFAOYSA-N
XLogP2.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (e)-2-[(N-benzoyl-N-t-butylamino)carbonyl]-2-butenedioate
CID 102187379
dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
CID 102187381
ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
CID 102187383
Ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
CID 102251125
Ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate
CID 134971309
diethyl (e)-2-[(N-benzoyl-N-t-butylamino)carbonyl]-2-butenedioate
CID 102187380
Ethyl 1-acetyl-2-oxo-4-phenyl-3-pyrroline-3-carboxylate
CID 129871860
Methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
CID 132534425
Ethyl 1-tert-butyl-4-(4-fluorophenyl)-2,5-dioxopyrrole-3-carboxylate
CID 132534429
Ethyl 1-tert-butyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 132534432
ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate
CID 15003559
dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione
CID 159831217

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate (CID 132534427) is ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate is CCOC(=O)C1=C(c2ccc(C)cc2)C(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate?
The InChIKey is VRZSGVAHWBJSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-6-23-17(22)14-13(12-9-7-11(2)8-10-12)15(20)19(16(14)21)18(3,4)5/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate?
ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate is sourced from PubChem (CID 132534427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).