[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

C25H19NO5 — CID 1332079

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H19NO5/c1-2-16-7-9-17(10-8-16)22(27)15-31-25(30)18-11-13-19(14-12-18)26-23(28)20-5-3-4-6-21(20)24(26)29/h3-14H,2,15H2,1H3
InChIKeyNBAHUYFAHBNJRM-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.09
Rot. Bonds6

About [2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 1332079) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID1332079
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H19NO5/c1-2-16-7-9-17(10-8-16)22(27)15-31-25(30)18-11-13-19(14-12-18)26-23(28)20-5-3-4-6-21(20)24(26)29/h3-14H,2,15H2,1H3
InChIKeyNBAHUYFAHBNJRM-UHFFFAOYSA-N
XLogP4.09
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.09
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-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 1331886
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126186693
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23907240
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325
[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 1341941
4-(1,3-dioxoisoindol-2-yl)-N-(4-ethylphenyl)benzamide
CID 1188829
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905
2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 168519961
(2-benzamido-2-oxoethyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 42969272
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 1332079) is [2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is CCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is NBAHUYFAHBNJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5/c1-2-16-7-9-17(10-8-16)22(27)15-31-25(30)18-11-13-19(14-12-18)26-23(28)20-5-3-4-6-21(20)24(26)29/h3-14H,2,15H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 413.43 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 1332079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).