2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C21H23BrN2O4 — CID 73180117

IUPAC2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESC=CCON=C(C)C(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br
InChIInChI=1S/C21H23BrN2O4/c1-4-11-27-23-13(2)14(3)28-19-12-15(9-10-18(19)22)24-20(25)16-7-5-6-8-17(16)21(24)26/h4,9-10,12,14H,1,5-8,11H2,2-3H3
InChIKeyIKSLGOIIPXIQRC-UHFFFAOYSA-N
MW447.33 g/mol
LogP4.54
Rot. Bonds7

About 2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 73180117) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID73180117
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESC=CCON=C(C)C(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br
InChIInChI=1S/C21H23BrN2O4/c1-4-11-27-23-13(2)14(3)28-19-12-15(9-10-18(19)22)24-20(25)16-7-5-6-8-17(16)21(24)26/h4,9-10,12,14H,1,5-8,11H2,2-3H3
InChIKeyIKSLGOIIPXIQRC-UHFFFAOYSA-N
XLogP4.54
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 73180117) is 2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is C=CCON=C(C)C(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br.
What is the InChIKey of 2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is IKSLGOIIPXIQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-4-11-27-23-13(2)14(3)28-19-12-15(9-10-18(19)22)24-20(25)16-7-5-6-8-17(16)21(24)26/h4,9-10,12,14H,1,5-8,11H2,2-3H3.
What are the key properties of 2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 447.33 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(3-prop-2-enoxyiminobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 73180117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).