4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide

C16H19FN2O4 — CID 169229012

IUPAC4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide
SMILESC=C/C(F)=C\C1=C(CC)C(=O)N(C(C)CCC(=O)NC=O)C1=O
InChIInChI=1S/C16H19FN2O4/c1-4-11(17)8-13-12(5-2)15(22)19(16(13)23)10(3)6-7-14(21)18-9-20/h4,8-10H,1,5-7H2,2-3H3,(H,18,20,21)/b11-8+
InChIKeyATTBTLQZQIXLRO-DHZHZOJOSA-N
MW322.34 g/mol
LogP1.54
Rot. Bonds8

About 4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide

4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide (PubChem CID 169229012) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is 4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide.

Molecular Properties

Compound Name4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide
PubChem CID169229012
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide
SMILESC=C/C(F)=C\C1=C(CC)C(=O)N(C(C)CCC(=O)NC=O)C1=O
InChIInChI=1S/C16H19FN2O4/c1-4-11(17)8-13-12(5-2)15(22)19(16(13)23)10(3)6-7-14(21)18-9-20/h4,8-10H,1,5-7H2,2-3H3,(H,18,20,21)/b11-8+
InChIKeyATTBTLQZQIXLRO-DHZHZOJOSA-N
XLogP1.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide?
The IUPAC name of 4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide (CID 169229012) is 4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide.
What is the SMILES notation for 4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide?
The canonical SMILES for 4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide is C=C/C(F)=C\C1=C(CC)C(=O)N(C(C)CCC(=O)NC=O)C1=O.
What is the InChIKey of 4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide?
The InChIKey is ATTBTLQZQIXLRO-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-4-11(17)8-13-12(5-2)15(22)19(16(13)23)10(3)6-7-14(21)18-9-20/h4,8-10H,1,5-7H2,2-3H3,(H,18,20,21)/b11-8+.
What are the key properties of 4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide?
4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide has a molecular weight of 322.34 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-2,5-dioxopyrrol-1-yl]-N-formylpentanamide is sourced from PubChem (CID 169229012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).