[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate

C32H21Cl2NO7 — CID 126185864

IUPAC[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(C)c(N4C(=O)c5cc(Cl)c(Cl)cc5C4=O)c3)cc2)cc1
InChIInChI=1S/C32H21Cl2NO7/c1-17-3-6-20(7-4-17)32(40)42-22-11-9-19(10-12-22)28(36)16-41-31(39)21-8-5-18(2)27(13-21)35-29(37)23-14-25(33)26(34)15-24(23)30(35)38/h3-15H,16H2,1-2H3
InChIKeyRSKVJFGSXZDMTK-UHFFFAOYSA-N
MW602.43 g/mol
LogP6.67
Rot. Bonds7

About [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate

[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate (PubChem CID 126185864) has the molecular formula C32H21Cl2NO7 and a molecular weight of 602.43 g/mol. Its IUPAC name is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate.

Molecular Properties

Compound Name[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
PubChem CID126185864
Molecular FormulaC32H21Cl2NO7
Molecular Weight602.43 g/mol
Exact Mass601.07
IUPAC Name[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(C)c(N4C(=O)c5cc(Cl)c(Cl)cc5C4=O)c3)cc2)cc1
InChIInChI=1S/C32H21Cl2NO7/c1-17-3-6-20(7-4-17)32(40)42-22-11-9-19(10-12-22)28(36)16-41-31(39)21-8-5-18(2)27(13-21)35-29(37)23-14-25(33)26(34)15-24(23)30(35)38/h3-15H,16H2,1-2H3
InChIKeyRSKVJFGSXZDMTK-UHFFFAOYSA-N
XLogP6.67
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.43
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'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] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 1213989
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126184459
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23739978
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19646054
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126186063
[2-(4-bromophenyl)-2-oxoethyl] 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 983727
(4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8765853
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 126183539
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate
CID 126188973

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
The IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate (CID 126185864) is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate.
What is the SMILES notation for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
The canonical SMILES for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(C)c(N4C(=O)c5cc(Cl)c(Cl)cc5C4=O)c3)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
The InChIKey is RSKVJFGSXZDMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Cl2NO7/c1-17-3-6-20(7-4-17)32(40)42-22-11-9-19(10-12-22)28(36)16-41-31(39)21-8-5-18(2)27(13-21)35-29(37)23-14-25(33)26(34)15-24(23)30(35)38/h3-15H,16H2,1-2H3.
What are the key properties of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate has a molecular weight of 602.43 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate is sourced from PubChem (CID 126185864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).