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

C25H15BrN2O2 — CID 91677870

IUPAC2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1
InChIInChI=1S/C25H15BrN2O2/c26-21-10-4-7-18-19(21)8-3-9-20(18)24-27-22-13-16(11-12-23(22)30-24)28-14-15-5-1-2-6-17(15)25(28)29/h1-13H,14H2
InChIKeyKFPATSPWWHRVSD-UHFFFAOYSA-N
MW455.31 g/mol
LogP6.57
Rot. Bonds2

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

2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one (PubChem CID 91677870) has the molecular formula C25H15BrN2O2 and a molecular weight of 455.31 g/mol. Its IUPAC name is 2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one
PubChem CID91677870
Molecular FormulaC25H15BrN2O2
Molecular Weight455.31 g/mol
Exact Mass454.03
IUPAC Name2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1
InChIInChI=1S/C25H15BrN2O2/c26-21-10-4-7-18-19(21)8-3-9-20(18)24-27-22-13-16(11-12-23(22)30-24)28-14-15-5-1-2-6-17(15)25(28)29/h1-13H,14H2
InChIKeyKFPATSPWWHRVSD-UHFFFAOYSA-N
XLogP6.57
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.31
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one (CID 91677870) is 2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one is O=C1c2ccccc2CN1c1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1.
What is the InChIKey of 2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one?
The InChIKey is KFPATSPWWHRVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrN2O2/c26-21-10-4-7-18-19(21)8-3-9-20(18)24-27-22-13-16(11-12-23(22)30-24)28-14-15-5-1-2-6-17(15)25(28)29/h1-13H,14H2.
What are the key properties of 2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one?
2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one has a molecular weight of 455.31 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 91677870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).