4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid

C16H15NO4 — CID 70408221

IUPAC4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCC1=CC(=O)N(c2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C16H15NO4/c1-2-11(16(20)21)8-9-12-10-14(18)17(15(12)19)13-6-4-3-5-7-13/h3-8,10H,2,9H2,1H3,(H,20,21)
InChIKeyKJKYPGSCMDGMAD-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.30
Rot. Bonds5

About 4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid

4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid (PubChem CID 70408221) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid
PubChem CID70408221
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCC1=CC(=O)N(c2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C16H15NO4/c1-2-11(16(20)21)8-9-12-10-14(18)17(15(12)19)13-6-4-3-5-7-13/h3-8,10H,2,9H2,1H3,(H,20,21)
InChIKeyKJKYPGSCMDGMAD-UHFFFAOYSA-N
XLogP2.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid (CID 70408221) is 4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid is CCC(=CCC1=CC(=O)N(c2ccccc2)C1=O)C(=O)O.
What is the InChIKey of 4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid?
The InChIKey is KJKYPGSCMDGMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-2-11(16(20)21)8-9-12-10-14(18)17(15(12)19)13-6-4-3-5-7-13/h3-8,10H,2,9H2,1H3,(H,20,21).
What are the key properties of 4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid?
4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 70408221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).