2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C17H15BrFNO3 — CID 19425212

IUPAC2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1cc(OC2CC2)c(Br)cc1F
InChIInChI=1S/C17H15BrFNO3/c18-12-7-13(19)14(8-15(12)23-9-5-6-9)20-16(21)10-3-1-2-4-11(10)17(20)22/h7-9H,1-6H2
InChIKeyJWVANNSCPATFCQ-UHFFFAOYSA-N
MW380.21 g/mol
LogP3.87
Rot. Bonds3

About 2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 19425212) has the molecular formula C17H15BrFNO3 and a molecular weight of 380.21 g/mol. Its IUPAC name is 2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID19425212
Molecular FormulaC17H15BrFNO3
Molecular Weight380.21 g/mol
Exact Mass379.02
IUPAC Name2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1cc(OC2CC2)c(Br)cc1F
InChIInChI=1S/C17H15BrFNO3/c18-12-7-13(19)14(8-15(12)23-9-5-6-9)20-16(21)10-3-1-2-4-11(10)17(20)22/h7-9H,1-6H2
InChIKeyJWVANNSCPATFCQ-UHFFFAOYSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 19425212) is 2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is O=C1C2=C(CCCC2)C(=O)N1c1cc(OC2CC2)c(Br)cc1F.
What is the InChIKey of 2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is JWVANNSCPATFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO3/c18-12-7-13(19)14(8-15(12)23-9-5-6-9)20-16(21)10-3-1-2-4-11(10)17(20)22/h7-9H,1-6H2.
What are the key properties of 2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 380.21 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 19425212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).