(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate

C21H12BrNO4 — CID 1217607

IUPAC(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H12BrNO4/c22-14-8-10-16(11-9-14)27-21(26)13-4-3-5-15(12-13)23-19(24)17-6-1-2-7-18(17)20(23)25/h1-12H
InChIKeyGPCNNXFBJAGBAR-UHFFFAOYSA-N
MW422.23 g/mol
LogP4.47
Rot. Bonds3

About (4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate

(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 1217607) has the molecular formula C21H12BrNO4 and a molecular weight of 422.23 g/mol. Its IUPAC name is (4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID1217607
Molecular FormulaC21H12BrNO4
Molecular Weight422.23 g/mol
Exact Mass420.99
IUPAC Name(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H12BrNO4/c22-14-8-10-16(11-9-14)27-21(26)13-4-3-5-15(12-13)23-19(24)17-6-1-2-7-18(17)20(23)25/h1-12H
InChIKeyGPCNNXFBJAGBAR-UHFFFAOYSA-N
XLogP4.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 92538837
(4-bromophenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2919069
[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19646054
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
(4-bromophenyl) 3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98337635
3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
CID 690729
(4-bromophenyl) 3-phenoxybenzoate
CID 7900834
2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione
CID 20552173
phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249
(2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 19177523
(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 19132744
(4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1218234

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of (4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 1217607) is (4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for (4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for (4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate is O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is GPCNNXFBJAGBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrNO4/c22-14-8-10-16(11-9-14)27-21(26)13-4-3-5-15(12-13)23-19(24)17-6-1-2-7-18(17)20(23)25/h1-12H.
What are the key properties of (4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate?
(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 422.23 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 1217607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).