disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate

C22H17N2Na2O9P — CID 46840288

About disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate

disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate (PubChem CID 46840288) has the molecular formula C22H17N2Na2O9P and a molecular weight of 530.34 g/mol. Its IUPAC name is disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate.

Molecular Properties

• Compound Name: disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate
• PubChem CID: 46840288
• Molecular Formula: C22H17N2Na2O9P
• Molecular Weight: 530.34 g/mol
• Exact Mass: 530.05
• IUPAC Name: disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate
• SMILES: COc1ccc(C2=NOC3C4OC(C23)C2C(=O)N(c3ccc(OP(=O)([O-])[O-])cc3)C(=O)C42)cc1.[Na+].[Na+]
• InChI: InChI=1S/C22H19N2O9P.2Na/c1-30-12-6-2-10(3-7-12)17-16-18-14-15(19(31-18)20(16)32-23-17)22(26)24(21(14)25)11-4-8-13(9-5-11)33-34(27,28)29;;/h2-9,14-16,18-20H,1H3,(H2,27,28,29);;/q;2*+1/p-2
• InChIKey: SNCSXACYODEWBP-UHFFFAOYSA-L
• XLogP: -5.78
• TPSA: 149.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.34
LogP ≤ 5	-5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate?

The IUPAC name of disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate (CID 46840288) is disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate.

What is the SMILES notation for disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate?

The canonical SMILES for disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate is COc1ccc(C2=NOC3C4OC(C23)C2C(=O)N(c3ccc(OP(=O)([O-])[O-])cc3)C(=O)C42)cc1.[Na+].[Na+].

What is the InChIKey of disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate?

The InChIKey is SNCSXACYODEWBP-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H19N2O9P.2Na/c1-30-12-6-2-10(3-7-12)17-16-18-14-15(19(31-18)20(16)32-23-17)22(26)24(21(14)25)11-4-8-13(9-5-11)33-34(27,28)29;;/h2-9,14-16,18-20H,1H3,(H2,27,28,29);;/q;2*+1/p-2.

What are the key properties of disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate?

disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate has a molecular weight of 530.34 g/mol, XLogP of -5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate is sourced from PubChem (CID 46840288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).