9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

C28H32F5NO3 — CID 56664029

IUPAC9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESCN(C)c1ccc(C2OCC3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C28H32F5NO3/c1-25-15-37-24(16-4-7-18(8-5-16)34(2)3)23-20-11-9-19(35)14-17(20)6-10-21(23)22(25)12-13-26(25,36)27(29,30)28(31,32)33/h4-5,7-8,14,21-22,24,36H,6,9-13,15H2,1-3H3
InChIKeyZXXGFBBNJBARSN-UHFFFAOYSA-N
MW525.56 g/mol
LogP6.16
Rot. Bonds3

About 9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (PubChem CID 56664029) has the molecular formula C28H32F5NO3 and a molecular weight of 525.56 g/mol. Its IUPAC name is 9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.

Molecular Properties

Compound Name9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
PubChem CID56664029
Molecular FormulaC28H32F5NO3
Molecular Weight525.56 g/mol
Exact Mass525.23
IUPAC Name9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESCN(C)c1ccc(C2OCC3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C28H32F5NO3/c1-25-15-37-24(16-4-7-18(8-5-16)34(2)3)23-20-11-9-19(35)14-17(20)6-10-21(23)22(25)12-13-26(25,36)27(29,30)28(31,32)33/h4-5,7-8,14,21-22,24,36H,6,9-13,15H2,1-3H3
InChIKeyZXXGFBBNJBARSN-UHFFFAOYSA-N
XLogP6.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The IUPAC name of 9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (CID 56664029) is 9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.
What is the SMILES notation for 9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The canonical SMILES for 9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is CN(C)c1ccc(C2OCC3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C23)cc1.
What is the InChIKey of 9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The InChIKey is ZXXGFBBNJBARSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F5NO3/c1-25-15-37-24(16-4-7-18(8-5-16)34(2)3)23-20-11-9-19(35)14-17(20)6-10-21(23)22(25)12-13-26(25,36)27(29,30)28(31,32)33/h4-5,7-8,14,21-22,24,36H,6,9-13,15H2,1-3H3.
What are the key properties of 9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one has a molecular weight of 525.56 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is sourced from PubChem (CID 56664029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).