3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one

C23H23NO2 — CID 23535255

IUPAC3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
SMILESCCCN(CCC)c1ccc(-c2oc3cccc4c3c2C=CC4=O)cc1
InChIInChI=1S/C23H23NO2/c1-3-14-24(15-4-2)17-10-8-16(9-11-17)23-19-12-13-20(25)18-6-5-7-21(26-23)22(18)19/h5-13H,3-4,14-15H2,1-2H3
InChIKeySHPMFALFLWIOLU-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.94
Rot. Bonds6

About 3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one

3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one (PubChem CID 23535255) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one.

Molecular Properties

Compound Name3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
PubChem CID23535255
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
SMILESCCCN(CCC)c1ccc(-c2oc3cccc4c3c2C=CC4=O)cc1
InChIInChI=1S/C23H23NO2/c1-3-14-24(15-4-2)17-10-8-16(9-11-17)23-19-12-13-20(25)18-6-5-7-21(26-23)22(18)19/h5-13H,3-4,14-15H2,1-2H3
InChIKeySHPMFALFLWIOLU-UHFFFAOYSA-N
XLogP5.94
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
The IUPAC name of 3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one (CID 23535255) is 3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one.
What is the SMILES notation for 3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
The canonical SMILES for 3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one is CCCN(CCC)c1ccc(-c2oc3cccc4c3c2C=CC4=O)cc1.
What is the InChIKey of 3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
The InChIKey is SHPMFALFLWIOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-3-14-24(15-4-2)17-10-8-16(9-11-17)23-19-12-13-20(25)18-6-5-7-21(26-23)22(18)19/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of 3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one has a molecular weight of 345.44 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dipropylamino)phenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one is sourced from PubChem (CID 23535255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).