2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole

C22H16N2O2 — CID 902237

IUPAC2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole
SMILESc1ccc2oc(Cc3ccc(Cc4nc5ccccc5o4)cc3)nc2c1
InChIInChI=1S/C22H16N2O2/c1-3-7-19-17(5-1)23-21(25-19)13-15-9-11-16(12-10-15)14-22-24-18-6-2-4-8-20(18)26-22/h1-12H,13-14H2
InChIKeyVCPJENOVTITMSR-UHFFFAOYSA-N
MW340.38 g/mol
LogP5.15
Rot. Bonds4

About 2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole

2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole (PubChem CID 902237) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole
PubChem CID902237
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole
SMILESc1ccc2oc(Cc3ccc(Cc4nc5ccccc5o4)cc3)nc2c1
InChIInChI=1S/C22H16N2O2/c1-3-7-19-17(5-1)23-21(25-19)13-15-9-11-16(12-10-15)14-22-24-18-6-2-4-8-20(18)26-22/h1-12H,13-14H2
InChIKeyVCPJENOVTITMSR-UHFFFAOYSA-N
XLogP5.15
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole (CID 902237) is 2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole is c1ccc2oc(Cc3ccc(Cc4nc5ccccc5o4)cc3)nc2c1.
What is the InChIKey of 2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole?
The InChIKey is VCPJENOVTITMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c1-3-7-19-17(5-1)23-21(25-19)13-15-9-11-16(12-10-15)14-22-24-18-6-2-4-8-20(18)26-22/h1-12H,13-14H2.
What are the key properties of 2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole?
2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole has a molecular weight of 340.38 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 902237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).