2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C20H16ClFN2O3 — CID 14460654

IUPAC2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESNc1ccc(Oc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2Cl)cc1
InChIInChI=1S/C20H16ClFN2O3/c21-15-9-16(22)17(10-18(15)27-12-7-5-11(23)6-8-12)24-19(25)13-3-1-2-4-14(13)20(24)26/h5-10H,1-4,23H2
InChIKeyHBYTZRXBLFCYDX-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.60
Rot. Bonds3

About 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 14460654) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID14460654
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESNc1ccc(Oc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2Cl)cc1
InChIInChI=1S/C20H16ClFN2O3/c21-15-9-16(22)17(10-18(15)27-12-7-5-11(23)6-8-12)24-19(25)13-3-1-2-4-14(13)20(24)26/h5-10H,1-4,23H2
InChIKeyHBYTZRXBLFCYDX-UHFFFAOYSA-N
XLogP4.60
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 14460654) is 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is Nc1ccc(Oc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2Cl)cc1.
What is the InChIKey of 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is HBYTZRXBLFCYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c21-15-9-16(22)17(10-18(15)27-12-7-5-11(23)6-8-12)24-19(25)13-3-1-2-4-14(13)20(24)26/h5-10H,1-4,23H2.
What are the key properties of 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 386.81 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 14460654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).