[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate

C24H15Cl2NO6 — CID 126184398

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
SMILESCOc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H15Cl2NO6/c1-32-21-11-19(27-22(29)15-4-2-3-5-16(15)23(27)30)18(26)10-17(21)24(31)33-12-20(28)13-6-8-14(25)9-7-13/h2-11H,12H2,1H3
InChIKeyKRLHACPSLUZGLI-UHFFFAOYSA-N
MW484.29 g/mol
LogP4.84
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate

[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate (PubChem CID 126184398) has the molecular formula C24H15Cl2NO6 and a molecular weight of 484.29 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
PubChem CID126184398
Molecular FormulaC24H15Cl2NO6
Molecular Weight484.29 g/mol
Exact Mass483.03
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
SMILESCOc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H15Cl2NO6/c1-32-21-11-19(27-22(29)15-4-2-3-5-16(15)23(27)30)18(26)10-17(21)24(31)33-12-20(28)13-6-8-14(25)9-7-13/h2-11H,12H2,1H3
InChIKeyKRLHACPSLUZGLI-UHFFFAOYSA-N
XLogP4.84
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126188557
[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2584162
[2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126187889
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332724
phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1159373
[(1R)-2-oxo-1,2-diphenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126181966
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126183804
[2-(4-chlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-sulfanylphenyl)isoindole-5-carboxylate
CID 23968270
(2-naphthalen-2-yl-2-oxoethyl) 5-chloro-2-methoxybenzoate
CID 7291387
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate
CID 168516193

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate (CID 126184398) is [2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate is COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate?
The InChIKey is KRLHACPSLUZGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2NO6/c1-32-21-11-19(27-22(29)15-4-2-3-5-16(15)23(27)30)18(26)10-17(21)24(31)33-12-20(28)13-6-8-14(25)9-7-13/h2-11H,12H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate has a molecular weight of 484.29 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate is sourced from PubChem (CID 126184398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).