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

C26H22FN3O4 — CID 110596647

IUPACN-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCOc1ccc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H22FN3O4/c1-3-34-22-14-10-20(11-15-22)29-24-23(17-4-8-19(9-5-17)28-16(2)31)25(32)30(26(24)33)21-12-6-18(27)7-13-21/h4-15,29H,3H2,1-2H3,(H,28,31)
InChIKeyCHHAPFVRBXUFFN-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.58
Rot. Bonds7

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

N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110596647) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110596647
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC NameN-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCOc1ccc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H22FN3O4/c1-3-34-22-14-10-20(11-15-22)29-24-23(17-4-8-19(9-5-17)28-16(2)31)25(32)30(26(24)33)21-12-6-18(27)7-13-21/h4-15,29H,3H2,1-2H3,(H,28,31)
InChIKeyCHHAPFVRBXUFFN-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-[3-(4-fluoroanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587150
4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110588402
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919
N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596609
1-(4-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593423
3-(4-ethoxyanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586669
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110588217
3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110588143
3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545000
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588348
1-(2,4-difluorophenyl)-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587537
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110588456

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110596647) is N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CCOc1ccc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is CHHAPFVRBXUFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-3-34-22-14-10-20(11-15-22)29-24-23(17-4-8-19(9-5-17)28-16(2)31)25(32)30(26(24)33)21-12-6-18(27)7-13-21/h4-15,29H,3H2,1-2H3,(H,28,31).
What are the key properties of N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(4-ethoxyanilino)-1-(4-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-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110596647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).