ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate

C17H19NO4 — CID 132534436

IUPACethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
SMILESCCCCN1C(=O)C(C(=O)OCC)=C(c2ccccc2)C1=O
InChIInChI=1S/C17H19NO4/c1-3-5-11-18-15(19)13(12-9-7-6-8-10-12)14(16(18)20)17(21)22-4-2/h6-10H,3-5,11H2,1-2H3
InChIKeyJTVCARQIVHTFEQ-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.17
Rot. Bonds6

About ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate

ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate (PubChem CID 132534436) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
PubChem CID132534436
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
SMILESCCCCN1C(=O)C(C(=O)OCC)=C(c2ccccc2)C1=O
InChIInChI=1S/C17H19NO4/c1-3-5-11-18-15(19)13(12-9-7-6-8-10-12)14(16(18)20)17(21)22-4-2/h6-10H,3-5,11H2,1-2H3
InChIKeyJTVCARQIVHTFEQ-UHFFFAOYSA-N
XLogP2.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.17
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

4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
CID 58822027
ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate
CID 58755464
3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110573182
3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
CID 110560034
1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 69145630
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 102196273
ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate
CID 86084941
ethyl 1-methylidene-3-phenylindene-2-carboxylate
CID 25050658
1-butyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559340
3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572382
5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione
CID 102432668

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate (CID 132534436) is ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate is CCCCN1C(=O)C(C(=O)OCC)=C(c2ccccc2)C1=O.
What is the InChIKey of ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate?
The InChIKey is JTVCARQIVHTFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-5-11-18-15(19)13(12-9-7-6-8-10-12)14(16(18)20)17(21)22-4-2/h6-10H,3-5,11H2,1-2H3.
What are the key properties of ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate?
ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 132534436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).