N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide

C25H20FN3O5 — CID 55532881

IUPACN-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(F)c(NC(C)=O)c4)cc3C2=O)cc1
InChIInChI=1S/C25H20FN3O5/c1-3-34-18-8-6-17(7-9-18)29-24(32)19-10-4-15(12-20(19)25(29)33)23(31)28-16-5-11-21(26)22(13-16)27-14(2)30/h4-13H,3H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyCQGVBBMVYLISDB-UHFFFAOYSA-N
MW461.45 g/mol
LogP4.24
Rot. Bonds6

About N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide

N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 55532881) has the molecular formula C25H20FN3O5 and a molecular weight of 461.45 g/mol. Its IUPAC name is N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID55532881
Molecular FormulaC25H20FN3O5
Molecular Weight461.45 g/mol
Exact Mass461.14
IUPAC NameN-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(F)c(NC(C)=O)c4)cc3C2=O)cc1
InChIInChI=1S/C25H20FN3O5/c1-3-34-18-8-6-17(7-9-18)29-24(32)19-10-4-15(12-20(19)25(29)33)23(31)28-16-5-11-21(26)22(13-16)27-14(2)30/h4-13H,3H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyCQGVBBMVYLISDB-UHFFFAOYSA-N
XLogP4.24
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 54.24
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-(3-acetamido-4-fluorophenyl)-4-ethoxybenzamide
CID 46632768
2-(4-ethoxyphenyl)-N-(4-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26782849
N-(2,5-diethoxyphenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26662314
2-(4-ethoxyphenyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 27166980
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
2-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 24513787
N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119407220
N-(4-methylphenyl)-2-[4-[4-[5-[(4-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3094264
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46621993
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967095
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 55962953
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide (CID 55532881) is N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide is CCOc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(F)c(NC(C)=O)c4)cc3C2=O)cc1.
What is the InChIKey of N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is CQGVBBMVYLISDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O5/c1-3-34-18-8-6-17(7-9-18)29-24(32)19-10-4-15(12-20(19)25(29)33)23(31)28-16-5-11-21(26)22(13-16)27-14(2)30/h4-13H,3H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 461.45 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 55532881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).