2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione

C22H13ClN2O4 — CID 168518766

IUPAC2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
SMILESCOc1ccc(-c2nc3cc(N4C(=O)c5ccccc5C4=O)ccc3o2)cc1Cl
InChIInChI=1S/C22H13ClN2O4/c1-28-18-8-6-12(10-16(18)23)20-24-17-11-13(7-9-19(17)29-20)25-21(26)14-4-2-3-5-15(14)22(25)27/h2-11H,1H3
InChIKeyKFOGYXXIRMBOGQ-UHFFFAOYSA-N
MW404.81 g/mol
LogP4.96
Rot. Bonds3

About 2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione

2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione (PubChem CID 168518766) has the molecular formula C22H13ClN2O4 and a molecular weight of 404.81 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
PubChem CID168518766
Molecular FormulaC22H13ClN2O4
Molecular Weight404.81 g/mol
Exact Mass404.06
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
SMILESCOc1ccc(-c2nc3cc(N4C(=O)c5ccccc5C4=O)ccc3o2)cc1Cl
InChIInChI=1S/C22H13ClN2O4/c1-28-18-8-6-12(10-16(18)23)20-24-17-11-13(7-9-19(17)29-20)25-21(26)14-4-2-3-5-15(14)22(25)27/h2-11H,1H3
InChIKeyKFOGYXXIRMBOGQ-UHFFFAOYSA-N
XLogP4.96
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione (CID 168518766) is 2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione is COc1ccc(-c2nc3cc(N4C(=O)c5ccccc5C4=O)ccc3o2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione?
The InChIKey is KFOGYXXIRMBOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O4/c1-28-18-8-6-12(10-16(18)23)20-24-17-11-13(7-9-19(17)29-20)25-21(26)14-4-2-3-5-15(14)22(25)27/h2-11H,1H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione?
2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione has a molecular weight of 404.81 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 168518766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).