2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole

C29H25NO2 — CID 177492226

IUPAC2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole
SMILESC=C(C)COc1ccccc1C1(c2ccccc2)Oc2ccccc2N1c1ccccc1
InChIInChI=1S/C29H25NO2/c1-22(2)21-31-27-19-11-9-17-25(27)29(23-13-5-3-6-14-23)30(24-15-7-4-8-16-24)26-18-10-12-20-28(26)32-29/h3-20H,1,21H2,2H3
InChIKeyFDUKIWBGMHILIP-UHFFFAOYSA-N
MW419.52 g/mol
LogP7.07
Rot. Bonds6

About 2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole

2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole (PubChem CID 177492226) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole
PubChem CID177492226
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole
SMILESC=C(C)COc1ccccc1C1(c2ccccc2)Oc2ccccc2N1c1ccccc1
InChIInChI=1S/C29H25NO2/c1-22(2)21-31-27-19-11-9-17-25(27)29(23-13-5-3-6-14-23)30(24-15-7-4-8-16-24)26-18-10-12-20-28(26)32-29/h3-20H,1,21H2,2H3
InChIKeyFDUKIWBGMHILIP-UHFFFAOYSA-N
XLogP7.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole?
The IUPAC name of 2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole (CID 177492226) is 2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole?
The canonical SMILES for 2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole is C=C(C)COc1ccccc1C1(c2ccccc2)Oc2ccccc2N1c1ccccc1.
What is the InChIKey of 2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole?
The InChIKey is FDUKIWBGMHILIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2/c1-22(2)21-31-27-19-11-9-17-25(27)29(23-13-5-3-6-14-23)30(24-15-7-4-8-16-24)26-18-10-12-20-28(26)32-29/h3-20H,1,21H2,2H3.
What are the key properties of 2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole?
2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole has a molecular weight of 419.52 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoxy)phenyl]-2,3-diphenyl-1,3-benzoxazole is sourced from PubChem (CID 177492226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).