5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione

C22H16BrNO3 — CID 983592

IUPAC5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)c4ccc(Br)cc4C3=O)cc2)c1C
InChIInChI=1S/C22H16BrNO3/c1-13-4-3-5-20(14(13)2)27-17-9-7-16(8-10-17)24-21(25)18-11-6-15(23)12-19(18)22(24)26/h3-12H,1-2H3
InChIKeyFLQHVDNMQKXBLV-UHFFFAOYSA-N
MW422.28 g/mol
LogP5.66
Rot. Bonds3

About 5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione

5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione (PubChem CID 983592) has the molecular formula C22H16BrNO3 and a molecular weight of 422.28 g/mol. Its IUPAC name is 5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione
PubChem CID983592
Molecular FormulaC22H16BrNO3
Molecular Weight422.28 g/mol
Exact Mass421.03
IUPAC Name5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)c4ccc(Br)cc4C3=O)cc2)c1C
InChIInChI=1S/C22H16BrNO3/c1-13-4-3-5-20(14(13)2)27-17-9-7-16(8-10-17)24-21(25)18-11-6-15(23)12-19(18)22(24)26/h3-12H,1-2H3
InChIKeyFLQHVDNMQKXBLV-UHFFFAOYSA-N
XLogP5.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 709445
1H-Isoindole-1,3(2H)-dione, 2-(4-methoxy-2-methylphenyl)-
CID 10492042
N-{4-[2-(3-Methoxyphenyl)ethyl]phenyl}phthalimide
CID 45481844
1-{4-[2-(4-Bromophenyl)-2-oxoethoxy]-2-methylphenyl}-2,5-pyrrolidinedione
CID 2223997
2-(4-Bromophenyl)-2-oxoethyl 3-{[4-(2,3-dimethylphenoxy)phenyl]carbamoyl}propanoate
CID 3791677
2-(4-isopropoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 731116
2-(4-Benzyloxy-phenyl)-isoindole-1,3-dione
CID 771534
2-(4-Bromophenyl)-2-oxoethyl 2-(4-methoxyphenyl)-1,3-dioxo-5-isoindolinecarboxylate
CID 983607
2-[2-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]isoindole-1,3-dione
CID 122192271
2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]isoindole-1,3-dione
CID 122192272
ST50217308
CID 765459
3-(5-(4-Bromophenyl)-2-furyl)-N-(4-methoxyphenyl)propanamide
CID 24212782

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione (CID 983592) is 5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione is Cc1cccc(Oc2ccc(N3C(=O)c4ccc(Br)cc4C3=O)cc2)c1C.
What is the InChIKey of 5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione?
The InChIKey is FLQHVDNMQKXBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO3/c1-13-4-3-5-20(14(13)2)27-17-9-7-16(8-10-17)24-21(25)18-11-6-15(23)12-19(18)22(24)26/h3-12H,1-2H3.
What are the key properties of 5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione?
5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione has a molecular weight of 422.28 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 983592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).