3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate

C23H22Br2ClNO5 — CID 19206107

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)OCCCN2C(=O)c3ccc(Br)cc3C2=O)c(Br)c(C)c1Cl
InChIInChI=1S/C23H22Br2ClNO5/c1-13-11-18(20(25)14(2)21(13)26)31-9-3-5-19(28)32-10-4-8-27-22(29)16-7-6-15(24)12-17(16)23(27)30/h6-7,11-12H,3-5,8-10H2,1-2H3
InChIKeyDGLQCUJWKFBSDZ-UHFFFAOYSA-N
MW587.69 g/mol
LogP5.87
Rot. Bonds9

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate

3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate (PubChem CID 19206107) has the molecular formula C23H22Br2ClNO5 and a molecular weight of 587.69 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
PubChem CID19206107
Molecular FormulaC23H22Br2ClNO5
Molecular Weight587.69 g/mol
Exact Mass584.96
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)OCCCN2C(=O)c3ccc(Br)cc3C2=O)c(Br)c(C)c1Cl
InChIInChI=1S/C23H22Br2ClNO5/c1-13-11-18(20(25)14(2)21(13)26)31-9-3-5-19(28)32-10-4-8-27-22(29)16-7-6-15(24)12-17(16)23(27)30/h6-7,11-12H,3-5,8-10H2,1-2H3
InChIKeyDGLQCUJWKFBSDZ-UHFFFAOYSA-N
XLogP5.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate
CID 19221375
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate
CID 19180722
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(2-methyl-4-nitrophenoxy)acetate
CID 2072570
(2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206055
(4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206075
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate
CID 19180715
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate
CID 2072660
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate
CID 19181966
(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206077
2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
CID 155920684
3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206108
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate (CID 19206107) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate is Cc1cc(OCCCC(=O)OCCCN2C(=O)c3ccc(Br)cc3C2=O)c(Br)c(C)c1Cl.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The InChIKey is DGLQCUJWKFBSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br2ClNO5/c1-13-11-18(20(25)14(2)21(13)26)31-9-3-5-19(28)32-10-4-8-27-22(29)16-7-6-15(24)12-17(16)23(27)30/h6-7,11-12H,3-5,8-10H2,1-2H3.
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate has a molecular weight of 587.69 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate is sourced from PubChem (CID 19206107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).