N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

C26H22FN3O4 — CID 110596609

IUPACN-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCOc1cccc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3cccc(F)c3)C2=O)c1
InChIInChI=1S/C26H22FN3O4/c1-3-34-22-9-5-7-20(15-22)29-24-23(17-10-12-19(13-11-17)28-16(2)31)25(32)30(26(24)33)21-8-4-6-18(27)14-21/h4-15,29H,3H2,1-2H3,(H,28,31)
InChIKeyPAHODOWNOYDLBF-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.58
Rot. Bonds7

About N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110596609) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110596609
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC NameN-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCOc1cccc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3cccc(F)c3)C2=O)c1
InChIInChI=1S/C26H22FN3O4/c1-3-34-22-9-5-7-20(15-22)29-24-23(17-10-12-19(13-11-17)28-16(2)31)25(32)30(26(24)33)21-8-4-6-18(27)14-21/h4-15,29H,3H2,1-2H3,(H,28,31)
InChIKeyPAHODOWNOYDLBF-UHFFFAOYSA-N
XLogP4.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3-ethoxyanilino)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596735
3-(4-ethoxyanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586669
N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596647
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110588113
3-(4-chlorophenyl)-1-(3-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110599632
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110586651
1-(3-fluorophenyl)-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594991
N-[4-[4-(2-ethoxyanilino)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596741
N-[4-[1-(3-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110581350
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110586648
3-anilino-4-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110599011

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110596609) is N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CCOc1cccc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3cccc(F)c3)C2=O)c1.
What is the InChIKey of N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is PAHODOWNOYDLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-3-34-22-9-5-7-20(15-22)29-24-23(17-10-12-19(13-11-17)28-16(2)31)25(32)30(26(24)33)21-8-4-6-18(27)14-21/h4-15,29H,3H2,1-2H3,(H,28,31).
What are the key properties of N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 459.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110596609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).