[3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite

C22H31N2O6P — CID 156824509

About [3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite

[3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite (PubChem CID 156824509) has the molecular formula C22H31N2O6P and a molecular weight of 450.47 g/mol. Its IUPAC name is [3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite
• PubChem CID: 156824509
• Molecular Formula: C22H31N2O6P
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.19
• IUPAC Name: [3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite
• SMILES: CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1OC(C)(C)C(C)(C)OP(O)O
• InChI: InChI=1S/C22H31N2O6P/c1-20(2)19(29-21(3,4)22(5,6)30-31(26)27)18(24-11-7-8-17(24)25)15-12-14(13-23)9-10-16(15)28-20/h9-10,12,18-19,26-27H,7-8,11H2,1-6H3
• InChIKey: QRDLZABKHDEPRH-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 112.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite?

The IUPAC name of [3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite (CID 156824509) is [3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite.

What is the SMILES notation for [3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite?

The canonical SMILES for [3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite is CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1OC(C)(C)C(C)(C)OP(O)O.

What is the InChIKey of [3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite?

The InChIKey is QRDLZABKHDEPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N2O6P/c1-20(2)19(29-21(3,4)22(5,6)30-31(26)27)18(24-11-7-8-17(24)25)15-12-14(13-23)9-10-16(15)28-20/h9-10,12,18-19,26-27H,7-8,11H2,1-6H3.

What are the key properties of [3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite?

[3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite has a molecular weight of 450.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite is sourced from PubChem (CID 156824509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).