2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione

C25H19BrN2O3 — CID 17359523

IUPAC2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc2oc(-c3ccc4c(c3)C(=O)N(c3ccc(Br)cc3)C4=O)nc2c1
InChIInChI=1S/C25H19BrN2O3/c1-25(2,3)15-5-11-21-20(13-15)27-22(31-21)14-4-10-18-19(12-14)24(30)28(23(18)29)17-8-6-16(26)7-9-17/h4-13H,1-3H3
InChIKeyUEDVDPORRXEGCT-UHFFFAOYSA-N
MW475.34 g/mol
LogP6.36
Rot. Bonds2

About 2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione

2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione (PubChem CID 17359523) has the molecular formula C25H19BrN2O3 and a molecular weight of 475.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione
PubChem CID17359523
Molecular FormulaC25H19BrN2O3
Molecular Weight475.34 g/mol
Exact Mass474.06
IUPAC Name2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc2oc(-c3ccc4c(c3)C(=O)N(c3ccc(Br)cc3)C4=O)nc2c1
InChIInChI=1S/C25H19BrN2O3/c1-25(2,3)15-5-11-21-20(13-15)27-22(31-21)14-4-10-18-19(12-14)24(30)28(23(18)29)17-8-6-16(26)7-9-17/h4-13H,1-3H3
InChIKeyUEDVDPORRXEGCT-UHFFFAOYSA-N
XLogP6.36
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168517470
5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione
CID 17359528
2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 17362717
5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole
CID 172609477
4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline
CID 63539691
5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylbenzoyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindole-5-carbonyl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
CID 58443989
5-tert-butyl-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 18381170
5-tert-butyl-2-(3,5-difluorophenyl)-1,3-benzoxazole
CID 46089033
5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione
CID 1026421
5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione
CID 3900436
2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168518766
2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione
CID 3098445

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione (CID 17359523) is 2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione is CC(C)(C)c1ccc2oc(-c3ccc4c(c3)C(=O)N(c3ccc(Br)cc3)C4=O)nc2c1.
What is the InChIKey of 2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione?
The InChIKey is UEDVDPORRXEGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O3/c1-25(2,3)15-5-11-21-20(13-15)27-22(31-21)14-4-10-18-19(12-14)24(30)28(23(18)29)17-8-6-16(26)7-9-17/h4-13H,1-3H3.
What are the key properties of 2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione?
2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione has a molecular weight of 475.34 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 17359523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).