phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C24H17NO5 — CID 1035034

IUPACphenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccccc3)cc2C1=O
InChIInChI=1S/C24H17NO5/c1-15-7-5-6-10-20(15)25-22(27)18-12-11-17(13-19(18)23(25)28)24(29)30-14-21(26)16-8-3-2-4-9-16/h2-13H,14H2,1H3
InChIKeyBZRSLHDEGJRQEM-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.84
Rot. Bonds5

About phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1035034) has the molecular formula C24H17NO5 and a molecular weight of 399.40 g/mol. Its IUPAC name is phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namephenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID1035034
Molecular FormulaC24H17NO5
Molecular Weight399.40 g/mol
Exact Mass399.11
IUPAC Namephenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccccc3)cc2C1=O
InChIInChI=1S/C24H17NO5/c1-15-7-5-6-10-20(15)25-22(27)18-12-11-17(13-19(18)23(25)28)24(29)30-14-21(26)16-8-3-2-4-9-16/h2-13H,14H2,1H3
InChIKeyBZRSLHDEGJRQEM-UHFFFAOYSA-N
XLogP3.84
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.84
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

[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126186063
2-phenylethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 26096168
(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16569951
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185360
phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1159373
[2-(4-bromophenyl)-2-oxoethyl] 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 983727
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23739978
[2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8886213
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593500

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 1035034) is phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccccc3)cc2C1=O.
What is the InChIKey of phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BZRSLHDEGJRQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO5/c1-15-7-5-6-10-20(15)25-22(27)18-12-11-17(13-19(18)23(25)28)24(29)30-14-21(26)16-8-3-2-4-9-16/h2-13H,14H2,1H3.
What are the key properties of phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1035034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).