[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate

C24H15Cl2NO5 — CID 1213989

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H15Cl2NO5/c1-13-6-7-15(24(31)32-12-21(28)14-8-9-18(25)19(26)10-14)11-20(13)27-22(29)16-4-2-3-5-17(16)23(27)30/h2-11H,12H2,1H3
InChIKeyMLMPLOMEVILPCV-UHFFFAOYSA-N
MW468.29 g/mol
LogP5.14
Rot. Bonds5

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate (PubChem CID 1213989) has the molecular formula C24H15Cl2NO5 and a molecular weight of 468.29 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
PubChem CID1213989
Molecular FormulaC24H15Cl2NO5
Molecular Weight468.29 g/mol
Exact Mass467.03
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H15Cl2NO5/c1-13-6-7-15(24(31)32-12-21(28)14-8-9-18(25)19(26)10-14)11-20(13)27-22(29)16-4-2-3-5-17(16)23(27)30/h2-11H,12H2,1H3
InChIKeyMLMPLOMEVILPCV-UHFFFAOYSA-N
XLogP5.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.29
LogP ≤ 55.14
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-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185360
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332724
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185864
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19646054
phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1159373
[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126186063
2-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329
(2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126184488
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185444
[2-(4-chlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-sulfanylphenyl)isoindole-5-carboxylate
CID 23968270
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126184398

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate (CID 1213989) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
The InChIKey is MLMPLOMEVILPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2NO5/c1-13-6-7-15(24(31)32-12-21(28)14-8-9-18(25)19(26)10-14)11-20(13)27-22(29)16-4-2-3-5-17(16)23(27)30/h2-11H,12H2,1H3.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate has a molecular weight of 468.29 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate is sourced from PubChem (CID 1213989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).