2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one

C24H20N2O5 — CID 91677921

IUPAC2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one
SMILESCOc1cc(-c2nc3cc(N4Cc5ccccc5C4=O)ccc3o2)cc(OC)c1OC
InChIInChI=1S/C24H20N2O5/c1-28-20-10-15(11-21(29-2)22(20)30-3)23-25-18-12-16(8-9-19(18)31-23)26-13-14-6-4-5-7-17(14)24(26)27/h4-12H,13H2,1-3H3
InChIKeyWHJYEJWPSSLPRZ-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.68
Rot. Bonds5

About 2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one

2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one (PubChem CID 91677921) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one
PubChem CID91677921
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one
SMILESCOc1cc(-c2nc3cc(N4Cc5ccccc5C4=O)ccc3o2)cc(OC)c1OC
InChIInChI=1S/C24H20N2O5/c1-28-20-10-15(11-21(29-2)22(20)30-3)23-25-18-12-16(8-9-19(18)31-23)26-13-14-6-4-5-7-17(14)24(26)27/h4-12H,13H2,1-3H3
InChIKeyWHJYEJWPSSLPRZ-UHFFFAOYSA-N
XLogP4.68
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one (CID 91677921) is 2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one is COc1cc(-c2nc3cc(N4Cc5ccccc5C4=O)ccc3o2)cc(OC)c1OC.
What is the InChIKey of 2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one?
The InChIKey is WHJYEJWPSSLPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-28-20-10-15(11-21(29-2)22(20)30-3)23-25-18-12-16(8-9-19(18)31-23)26-13-14-6-4-5-7-17(14)24(26)27/h4-12H,13H2,1-3H3.
What are the key properties of 2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one?
2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one has a molecular weight of 416.43 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 91677921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).