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

C22H14BrNO4 — CID 1214002

IUPAC(4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(OCc1ccc(Br)cc1)c1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H14BrNO4/c23-15-11-9-14(10-12-15)13-28-22(27)18-7-3-4-8-19(18)24-20(25)16-5-1-2-6-17(16)21(24)26/h1-12H,13H2
InChIKeyOIHZOBBFFUIFEP-UHFFFAOYSA-N
MW436.26 g/mol
LogP4.61
Rot. Bonds4

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

(4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 1214002) has the molecular formula C22H14BrNO4 and a molecular weight of 436.26 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID1214002
Molecular FormulaC22H14BrNO4
Molecular Weight436.26 g/mol
Exact Mass435.01
IUPAC Name(4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(OCc1ccc(Br)cc1)c1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H14BrNO4/c23-15-11-9-14(10-12-15)13-28-22(27)18-7-3-4-8-19(18)24-20(25)16-5-1-2-6-17(16)21(24)26/h1-12H,13H2
InChIKeyOIHZOBBFFUIFEP-UHFFFAOYSA-N
XLogP4.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 1040700
CID 1040700
CID 983626
CID 983626
CID 2706273
CID 2706273
CID 4922991
CID 4922991
CID 44348309
CID 44348309
CID 983609
CID 983609
CID 3769593
CID 3769593
CID 2831566
CID 2831566
CID 122364840
CID 122364840
CID 27788502
CID 27788502
CID 1214005
CID 1214005
CID 146486568
CID 146486568

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of (4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate (CID 1214002) is (4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for (4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for (4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate is O=C(OCc1ccc(Br)cc1)c1ccccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is OIHZOBBFFUIFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNO4/c23-15-11-9-14(10-12-15)13-28-22(27)18-7-3-4-8-19(18)24-20(25)16-5-1-2-6-17(16)21(24)26/h1-12H,13H2.
What are the key properties of (4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate?
(4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 436.26 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 1214002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).