[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C26H20ClFN2O5 — CID 46814437

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C26H20ClFN2O5/c1-15(23(31)29(2)14-16-6-5-7-18(28)12-16)35-26(34)17-10-11-19-20(13-17)25(33)30(24(19)32)22-9-4-3-8-21(22)27/h3-13,15H,14H2,1-2H3
InChIKeyUHPMHGJOUNTOKH-UHFFFAOYSA-N
MW494.91 g/mol
LogP4.48
Rot. Bonds6

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 46814437) has the molecular formula C26H20ClFN2O5 and a molecular weight of 494.91 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID46814437
Molecular FormulaC26H20ClFN2O5
Molecular Weight494.91 g/mol
Exact Mass494.10
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C26H20ClFN2O5/c1-15(23(31)29(2)14-16-6-5-7-18(28)12-16)35-26(34)17-10-11-19-20(13-17)25(33)30(24(19)32)22-9-4-3-8-21(22)27/h3-13,15H,14H2,1-2H3
InChIKeyUHPMHGJOUNTOKH-UHFFFAOYSA-N
XLogP4.48
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 43028441
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55373351
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507224
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55420956
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate
CID 95788331
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46814114
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55374090
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 8601021
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507222
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42985128
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46813893

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 46814437) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UHPMHGJOUNTOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN2O5/c1-15(23(31)29(2)14-16-6-5-7-18(28)12-16)35-26(34)17-10-11-19-20(13-17)25(33)30(24(19)32)22-9-4-3-8-21(22)27/h3-13,15H,14H2,1-2H3.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 494.91 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 46814437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).