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

C41H34Cl2N2O9 — CID 102126576

IUPAC7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione
SMILESCOc1ccc(C2C([N+](=O)[O-])C(c3cccc(Oc4ccc(Cl)cc4)c3)NC(c3cccc(Oc4ccc(Cl)cc4)c3)C23C(=O)OC(C)(C)OC3=O)cc1
InChIInChI=1S/C41H34Cl2N2O9/c1-40(2)53-38(46)41(39(47)54-40)34(24-10-16-29(50-3)17-11-24)36(45(48)49)35(25-6-4-8-32(22-25)51-30-18-12-27(42)13-19-30)44-37(41)26-7-5-9-33(23-26)52-31-20-14-28(43)15-21-31/h4-23,34-37,44H,1-3H3
InChIKeyXMYMAKVSNAESPR-UHFFFAOYSA-N
MW769.63 g/mol
LogP9.22
Rot. Bonds9

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

7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione (PubChem CID 102126576) has the molecular formula C41H34Cl2N2O9 and a molecular weight of 769.63 g/mol. Its IUPAC name is 7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione.

Molecular Properties

Compound Name7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione
PubChem CID102126576
Molecular FormulaC41H34Cl2N2O9
Molecular Weight769.63 g/mol
Exact Mass768.16
IUPAC Name7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione
SMILESCOc1ccc(C2C([N+](=O)[O-])C(c3cccc(Oc4ccc(Cl)cc4)c3)NC(c3cccc(Oc4ccc(Cl)cc4)c3)C23C(=O)OC(C)(C)OC3=O)cc1
InChIInChI=1S/C41H34Cl2N2O9/c1-40(2)53-38(46)41(39(47)54-40)34(24-10-16-29(50-3)17-11-24)36(45(48)49)35(25-6-4-8-32(22-25)51-30-18-12-27(42)13-19-30)44-37(41)26-7-5-9-33(23-26)52-31-20-14-28(43)15-21-31/h4-23,34-37,44H,1-3H3
InChIKeyXMYMAKVSNAESPR-UHFFFAOYSA-N
XLogP9.22
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.63
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione?
The IUPAC name of 7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione (CID 102126576) is 7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione.
What is the SMILES notation for 7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione?
The canonical SMILES for 7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione is COc1ccc(C2C([N+](=O)[O-])C(c3cccc(Oc4ccc(Cl)cc4)c3)NC(c3cccc(Oc4ccc(Cl)cc4)c3)C23C(=O)OC(C)(C)OC3=O)cc1.
What is the InChIKey of 7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione?
The InChIKey is XMYMAKVSNAESPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34Cl2N2O9/c1-40(2)53-38(46)41(39(47)54-40)34(24-10-16-29(50-3)17-11-24)36(45(48)49)35(25-6-4-8-32(22-25)51-30-18-12-27(42)13-19-30)44-37(41)26-7-5-9-33(23-26)52-31-20-14-28(43)15-21-31/h4-23,34-37,44H,1-3H3.
What are the key properties of 7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione?
7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione has a molecular weight of 769.63 g/mol, XLogP of 9.22, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis[3-(4-chlorophenoxy)phenyl]-11-(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione is sourced from PubChem (CID 102126576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).