[2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate

C24H21FN2O5 — CID 17198389

IUPAC[2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate
SMILESCOC(=O)C(CC(=O)Nc1ccccc1)Nc1ccccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FN2O5/c1-31-24(30)20(15-22(28)26-18-7-3-2-4-8-18)27-19-9-5-6-10-21(19)32-23(29)16-11-13-17(25)14-12-16/h2-14,20,27H,15H2,1H3,(H,26,28)
InChIKeyGCGOPUNDIGEUMM-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.03
Rot. Bonds8

About [2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate

[2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate (PubChem CID 17198389) has the molecular formula C24H21FN2O5 and a molecular weight of 436.44 g/mol. Its IUPAC name is [2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate
PubChem CID17198389
Molecular FormulaC24H21FN2O5
Molecular Weight436.44 g/mol
Exact Mass436.14
IUPAC Name[2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate
SMILESCOC(=O)C(CC(=O)Nc1ccccc1)Nc1ccccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FN2O5/c1-31-24(30)20(15-22(28)26-18-7-3-2-4-8-18)27-19-9-5-6-10-21(19)32-23(29)16-11-13-17(25)14-12-16/h2-14,20,27H,15H2,1H3,(H,26,28)
InChIKeyGCGOPUNDIGEUMM-UHFFFAOYSA-N
XLogP4.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate?
The IUPAC name of [2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate (CID 17198389) is [2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate?
The canonical SMILES for [2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate is COC(=O)C(CC(=O)Nc1ccccc1)Nc1ccccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate?
The InChIKey is GCGOPUNDIGEUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O5/c1-31-24(30)20(15-22(28)26-18-7-3-2-4-8-18)27-19-9-5-6-10-21(19)32-23(29)16-11-13-17(25)14-12-16/h2-14,20,27H,15H2,1H3,(H,26,28).
What are the key properties of [2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate?
[2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate has a molecular weight of 436.44 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 17198389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).