4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline

C25H23NO — CID 171968745

IUPAC4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline
SMILESC1=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)CC2CCC1O2
InChIInChI=1S/C25H23NO/c1-3-7-21(8-4-1)26(22-9-5-2-6-10-22)23-13-11-19(12-14-23)20-17-24-15-16-25(18-20)27-24/h1-14,17,24-25H,15-16,18H2
InChIKeyLAFGSHMDTOEOBF-UHFFFAOYSA-N
MW353.47 g/mol
LogP6.49
Rot. Bonds4

About 4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline

4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline (PubChem CID 171968745) has the molecular formula C25H23NO and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline
PubChem CID171968745
Molecular FormulaC25H23NO
Molecular Weight353.47 g/mol
Exact Mass353.18
IUPAC Name4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline
SMILESC1=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)CC2CCC1O2
InChIInChI=1S/C25H23NO/c1-3-7-21(8-4-1)26(22-9-5-2-6-10-22)23-13-11-19(12-14-23)20-17-24-15-16-25(18-20)27-24/h1-14,17,24-25H,15-16,18H2
InChIKeyLAFGSHMDTOEOBF-UHFFFAOYSA-N
XLogP6.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline (CID 171968745) is 4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline is C1=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)CC2CCC1O2.
What is the InChIKey of 4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline?
The InChIKey is LAFGSHMDTOEOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO/c1-3-7-21(8-4-1)26(22-9-5-2-6-10-22)23-13-11-19(12-14-23)20-17-24-15-16-25(18-20)27-24/h1-14,17,24-25H,15-16,18H2.
What are the key properties of 4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline?
4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline has a molecular weight of 353.47 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline is sourced from PubChem (CID 171968745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).