3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole]

C17H22N2O2 — CID 101357579

IUPAC3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole]
SMILESCCc1onc2c1CCCC21CCCc2c1noc2CC
InChIInChI=1S/C17H22N2O2/c1-3-13-11-7-5-9-17(15(11)18-20-13)10-6-8-12-14(4-2)21-19-16(12)17/h3-10H2,1-2H3
InChIKeyUVYNLQUKNXMNIU-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.75
Rot. Bonds2

About 3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole]

3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole] (PubChem CID 101357579) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole].

Molecular Properties

Compound Name3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole]
PubChem CID101357579
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole]
SMILESCCc1onc2c1CCCC21CCCc2c1noc2CC
InChIInChI=1S/C17H22N2O2/c1-3-13-11-7-5-9-17(15(11)18-20-13)10-6-8-12-14(4-2)21-19-16(12)17/h3-10H2,1-2H3
InChIKeyUVYNLQUKNXMNIU-UHFFFAOYSA-N
XLogP3.75
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole]?
The IUPAC name of 3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole] (CID 101357579) is 3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole].
What is the SMILES notation for 3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole]?
The canonical SMILES for 3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole] is CCc1onc2c1CCCC21CCCc2c1noc2CC.
What is the InChIKey of 3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole]?
The InChIKey is UVYNLQUKNXMNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-13-11-7-5-9-17(15(11)18-20-13)10-6-8-12-14(4-2)21-19-16(12)17/h3-10H2,1-2H3.
What are the key properties of 3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole]?
3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole] has a molecular weight of 286.37 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3'-diethyl-7,7'-spirobi[5,6-dihydro-4H-2,1-benzoxazole] is sourced from PubChem (CID 101357579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).