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

C17H18ClNO4 — CID 132534430

IUPACethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2)C(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C17H18ClNO4/c1-5-23-16(22)13-12(10-6-8-11(18)9-7-10)14(20)19(15(13)21)17(2,3)4/h6-9H,5H2,1-4H3
InChIKeyUOWPVVUGLBAEBF-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.82
Rot. Bonds3

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

ethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate (PubChem CID 132534430) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is ethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate
PubChem CID132534430
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Nameethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2)C(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C17H18ClNO4/c1-5-23-16(22)13-12(10-6-8-11(18)9-7-10)14(20)19(15(13)21)17(2,3)4/h6-9H,5H2,1-4H3
InChIKeyUOWPVVUGLBAEBF-UHFFFAOYSA-N
XLogP2.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.82
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'}

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Related Compounds

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
CID 11056385
CID 11056385
methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate
CID 10039388
Methyl 3-[[2-(4-chlorophenyl)acetyl]-(3-ethoxypropyl)amino]propanoate
CID 84340527
Ethyl 3-[[2-(4-chlorophenyl)acetyl]-(3-methoxypropyl)amino]propanoate
CID 84340594
Ethyl 3-[[2-(4-chlorophenyl)acetyl]-prop-2-enylamino]propanoate
CID 84340648
Ethyl 3-[[2-(4-chlorophenyl)acetyl]-(3-ethoxypropyl)amino]propanoate
CID 84340878
Ethyl 1-tert-butyl-4-(4-methylphenyl)-2,5-dioxopyrrole-3-carboxylate
CID 132534427
Ethyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
CID 132534431
Ethyl 1-tert-butyl-4-(3-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate
CID 132534434

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate (CID 132534430) is ethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate is CCOC(=O)C1=C(c2ccc(Cl)cc2)C(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of ethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate?
The InChIKey is UOWPVVUGLBAEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-5-23-16(22)13-12(10-6-8-11(18)9-7-10)14(20)19(15(13)21)17(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate?
ethyl 1-tert-butyl-4-(4-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate has a molecular weight of 335.79 g/mol, XLogP of 2.82, 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-chlorophenyl)-2,5-dioxopyrrole-3-carboxylate is sourced from PubChem (CID 132534430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).