7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione

C40H32F2N2O8 — CID 102126579

IUPAC7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)C(c1ccc(F)c(Oc3ccccc3)c1)NC(c1ccc(F)c(Oc3ccccc3)c1)C([N+](=O)[O-])C2c1ccccc1
InChIInChI=1S/C40H32F2N2O8/c1-39(2)51-37(45)40(38(46)52-39)33(24-12-6-3-7-13-24)35(44(47)48)34(25-18-20-29(41)31(22-25)49-27-14-8-4-9-15-27)43-36(40)26-19-21-30(42)32(23-26)50-28-16-10-5-11-17-28/h3-23,33-36,43H,1-2H3
InChIKeyCLGCIEFZUFBPAZ-UHFFFAOYSA-N
MW706.70 g/mol
LogP8.19
Rot. Bonds8

About 7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione

7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione (PubChem CID 102126579) has the molecular formula C40H32F2N2O8 and a molecular weight of 706.70 g/mol. Its IUPAC name is 7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione.

Molecular Properties

Compound Name7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione
PubChem CID102126579
Molecular FormulaC40H32F2N2O8
Molecular Weight706.70 g/mol
Exact Mass706.21
IUPAC Name7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)C(c1ccc(F)c(Oc3ccccc3)c1)NC(c1ccc(F)c(Oc3ccccc3)c1)C([N+](=O)[O-])C2c1ccccc1
InChIInChI=1S/C40H32F2N2O8/c1-39(2)51-37(45)40(38(46)52-39)33(24-12-6-3-7-13-24)35(44(47)48)34(25-18-20-29(41)31(22-25)49-27-14-8-4-9-15-27)43-36(40)26-19-21-30(42)32(23-26)50-28-16-10-5-11-17-28/h3-23,33-36,43H,1-2H3
InChIKeyCLGCIEFZUFBPAZ-UHFFFAOYSA-N
XLogP8.19
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione?
The IUPAC name of 7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione (CID 102126579) is 7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione.
What is the SMILES notation for 7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione?
The canonical SMILES for 7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione is CC1(C)OC(=O)C2(C(=O)O1)C(c1ccc(F)c(Oc3ccccc3)c1)NC(c1ccc(F)c(Oc3ccccc3)c1)C([N+](=O)[O-])C2c1ccccc1.
What is the InChIKey of 7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione?
The InChIKey is CLGCIEFZUFBPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F2N2O8/c1-39(2)51-37(45)40(38(46)52-39)33(24-12-6-3-7-13-24)35(44(47)48)34(25-18-20-29(41)31(22-25)49-27-14-8-4-9-15-27)43-36(40)26-19-21-30(42)32(23-26)50-28-16-10-5-11-17-28/h3-23,33-36,43H,1-2H3.
What are the key properties of 7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione?
7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione has a molecular weight of 706.70 g/mol, XLogP of 8.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis(4-fluoro-3-phenoxyphenyl)-3,3-dimethyl-10-nitro-11-phenyl-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione is sourced from PubChem (CID 102126579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).