2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid

C21H20FNO4 — CID 91369488

IUPAC2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid
SMILESCC(C)N(C(=CCC=O)C(=O)O)c1ccccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO4/c1-14(2)23(19(21(26)27)8-5-13-24)18-7-4-3-6-17(18)20(25)15-9-11-16(22)12-10-15/h3-4,6-14H,5H2,1-2H3,(H,26,27)
InChIKeyKWOOOMSEZOAJKS-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.83
Rot. Bonds8

About 2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid

2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid (PubChem CID 91369488) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid
PubChem CID91369488
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid
SMILESCC(C)N(C(=CCC=O)C(=O)O)c1ccccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO4/c1-14(2)23(19(21(26)27)8-5-13-24)18-7-4-3-6-17(18)20(25)15-9-11-16(22)12-10-15/h3-4,6-14H,5H2,1-2H3,(H,26,27)
InChIKeyKWOOOMSEZOAJKS-UHFFFAOYSA-N
XLogP3.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid?
The IUPAC name of 2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid (CID 91369488) is 2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid.
What is the SMILES notation for 2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid?
The canonical SMILES for 2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid is CC(C)N(C(=CCC=O)C(=O)O)c1ccccc1C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid?
The InChIKey is KWOOOMSEZOAJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-14(2)23(19(21(26)27)8-5-13-24)18-7-4-3-6-17(18)20(25)15-9-11-16(22)12-10-15/h3-4,6-14H,5H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid?
2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid has a molecular weight of 369.39 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorobenzoyl)-N-propan-2-ylanilino]-5-oxopent-2-enoic acid is sourced from PubChem (CID 91369488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).