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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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).