[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C26H21ClN2O5 — CID 35188386

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c(Cl)c1
InChIInChI=1S/C26H21ClN2O5/c1-15-11-16(2)23(21(27)12-15)28-22(30)14-34-26(33)18-9-7-17(8-10-18)13-29-24(31)19-5-3-4-6-20(19)25(29)32/h3-12H,13-14H2,1-2H3,(H,28,30)
InChIKeyLSMUIAISSZGFOW-UHFFFAOYSA-N
MW476.92 g/mol
LogP4.55
Rot. Bonds6

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 35188386) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID35188386
Molecular FormulaC26H21ClN2O5
Molecular Weight476.92 g/mol
Exact Mass476.11
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c(Cl)c1
InChIInChI=1S/C26H21ClN2O5/c1-15-11-16(2)23(21(27)12-15)28-22(30)14-34-26(33)18-9-7-17(8-10-18)13-29-24(31)19-5-3-4-6-20(19)25(29)32/h3-12H,13-14H2,1-2H3,(H,28,30)
InChIKeyLSMUIAISSZGFOW-UHFFFAOYSA-N
XLogP4.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 35188386) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is LSMUIAISSZGFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c1-15-11-16(2)23(21(27)12-15)28-22(30)14-34-26(33)18-9-7-17(8-10-18)13-29-24(31)19-5-3-4-6-20(19)25(29)32/h3-12H,13-14H2,1-2H3,(H,28,30).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 476.92 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 35188386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).