(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C25H18ClNO5 — CID 2902217

IUPAC(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)c4ccccc4)cc3C2=O)cc1Cl
InChIInChI=1S/C25H18ClNO5/c1-14-8-10-18(13-21(14)26)27-23(29)19-11-9-17(12-20(19)24(27)30)25(31)32-15(2)22(28)16-6-4-3-5-7-16/h3-13,15H,1-2H3
InChIKeyZTEJGVYBMZATMC-UHFFFAOYSA-N
MW447.87 g/mol
LogP4.88
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2902217) has the molecular formula C25H18ClNO5 and a molecular weight of 447.87 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2902217
Molecular FormulaC25H18ClNO5
Molecular Weight447.87 g/mol
Exact Mass447.09
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)c4ccccc4)cc3C2=O)cc1Cl
InChIInChI=1S/C25H18ClNO5/c1-14-8-10-18(13-21(14)26)27-23(29)19-11-9-17(12-20(19)24(27)30)25(31)32-15(2)22(28)16-6-4-3-5-7-16/h3-13,15H,1-2H3
InChIKeyZTEJGVYBMZATMC-UHFFFAOYSA-N
XLogP4.88
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 54.88
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

methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 159791787
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1340634
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009909
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2898820
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1203794
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 4092095
[(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 2-[4-(2-chlorophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 40736187
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate
CID 124578877
benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126188546
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2283483

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2902217) is (1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)c4ccccc4)cc3C2=O)cc1Cl.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZTEJGVYBMZATMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO5/c1-14-8-10-18(13-21(14)26)27-23(29)19-11-9-17(12-20(19)24(27)30)25(31)32-15(2)22(28)16-6-4-3-5-7-16/h3-13,15H,1-2H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 447.87 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2902217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).