3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one

C22H19BrN2O2 — CID 20855217

IUPAC3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one
SMILESCCOc1ccc(N2C(=O)c3ccccc3C2Nc2ccccc2Br)cc1
InChIInChI=1S/C22H19BrN2O2/c1-2-27-16-13-11-15(12-14-16)25-21(24-20-10-6-5-9-19(20)23)17-7-3-4-8-18(17)22(25)26/h3-14,21,24H,2H2,1H3
InChIKeyUCIVFUFYYVWYBP-UHFFFAOYSA-N
MW423.31 g/mol
LogP5.62
Rot. Bonds5

About 3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one

3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one (PubChem CID 20855217) has the molecular formula C22H19BrN2O2 and a molecular weight of 423.31 g/mol. Its IUPAC name is 3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one
PubChem CID20855217
Molecular FormulaC22H19BrN2O2
Molecular Weight423.31 g/mol
Exact Mass422.06
IUPAC Name3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one
SMILESCCOc1ccc(N2C(=O)c3ccccc3C2Nc2ccccc2Br)cc1
InChIInChI=1S/C22H19BrN2O2/c1-2-27-16-13-11-15(12-14-16)25-21(24-20-10-6-5-9-19(20)23)17-7-3-4-8-18(17)22(25)26/h3-14,21,24H,2H2,1H3
InChIKeyUCIVFUFYYVWYBP-UHFFFAOYSA-N
XLogP5.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one?
The IUPAC name of 3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one (CID 20855217) is 3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one is CCOc1ccc(N2C(=O)c3ccccc3C2Nc2ccccc2Br)cc1.
What is the InChIKey of 3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one?
The InChIKey is UCIVFUFYYVWYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2/c1-2-27-16-13-11-15(12-14-16)25-21(24-20-10-6-5-9-19(20)23)17-7-3-4-8-18(17)22(25)26/h3-14,21,24H,2H2,1H3.
What are the key properties of 3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one?
3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one has a molecular weight of 423.31 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoanilino)-2-(4-ethoxyphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 20855217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).