[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C26H21FN2O5 — CID 35189978

IUPAC[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1F
InChIInChI=1S/C26H21FN2O5/c1-16-6-7-18(12-22(16)27)13-28-23(30)15-34-26(33)19-10-8-17(9-11-19)14-29-24(31)20-4-2-3-5-21(20)25(29)32/h2-12H,13-15H2,1H3,(H,28,30)
InChIKeyMTFROCZVLRPMEG-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.40
Rot. Bonds7

About [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 35189978) has the molecular formula C26H21FN2O5 and a molecular weight of 460.46 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID35189978
Molecular FormulaC26H21FN2O5
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Name[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1F
InChIInChI=1S/C26H21FN2O5/c1-16-6-7-18(12-22(16)27)13-28-23(30)15-34-26(33)19-10-8-17(9-11-19)14-29-24(31)20-4-2-3-5-21(20)25(29)32/h2-12H,13-15H2,1H3,(H,28,30)
InChIKeyMTFROCZVLRPMEG-UHFFFAOYSA-N
XLogP3.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543557
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188381
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55995848
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165518
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387076
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188386
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165548
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 46860564
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643918
N-[(3-fluoro-4-methylphenyl)methyl]-2-(2-fluorophenoxy)acetamide
CID 34315448

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 35189978) is [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is Cc1ccc(CNC(=O)COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1F.
What is the InChIKey of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is MTFROCZVLRPMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O5/c1-16-6-7-18(12-22(16)27)13-28-23(30)15-34-26(33)19-10-8-17(9-11-19)14-29-24(31)20-4-2-3-5-21(20)25(29)32/h2-12H,13-15H2,1H3,(H,28,30).
What are the key properties of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 460.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 35189978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).