5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole

C21H23NO — CID 126655849

IUPAC5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole
SMILESCC1(C)CCC(C)(C)c2cc3oc(-c4ccccc4)nc3cc21
InChIInChI=1S/C21H23NO/c1-20(2)10-11-21(3,4)16-13-18-17(12-15(16)20)22-19(23-18)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3
InChIKeyQXVPJWRPPIBVOL-UHFFFAOYSA-N
MW305.42 g/mol
LogP5.84
Rot. Bonds1

About 5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole

5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole (PubChem CID 126655849) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole.

Molecular Properties

Compound Name5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole
PubChem CID126655849
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole
SMILESCC1(C)CCC(C)(C)c2cc3oc(-c4ccccc4)nc3cc21
InChIInChI=1S/C21H23NO/c1-20(2)10-11-21(3,4)16-13-18-17(12-15(16)20)22-19(23-18)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3
InChIKeyQXVPJWRPPIBVOL-UHFFFAOYSA-N
XLogP5.84
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole?
The IUPAC name of 5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole (CID 126655849) is 5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole.
What is the SMILES notation for 5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole?
The canonical SMILES for 5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole is CC1(C)CCC(C)(C)c2cc3oc(-c4ccccc4)nc3cc21.
What is the InChIKey of 5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole?
The InChIKey is QXVPJWRPPIBVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-20(2)10-11-21(3,4)16-13-18-17(12-15(16)20)22-19(23-18)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3.
What are the key properties of 5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole?
5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole has a molecular weight of 305.42 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole is sourced from PubChem (CID 126655849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).