12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide

C35H56ClN2O5P — CID 153372155

About 12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide

12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide (PubChem CID 153372155) has the molecular formula C35H56ClN2O5P and a molecular weight of 651.27 g/mol. Its IUPAC name is 12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide.

Molecular Properties

• Compound Name: 12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide
• PubChem CID: 153372155
• Molecular Formula: C35H56ClN2O5P
• Molecular Weight: 651.27 g/mol
• Exact Mass: 650.36
• IUPAC Name: 12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide
• SMILES: CC(C)(C)P(Cl)(CCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H56ClN2O5P/c1-34(2,3)44(36,35(4,5)6,30-19-15-14-16-20-30)26-18-13-11-9-7-8-10-12-17-21-32(40)37-31(27-39)33(41)28-22-24-29(25-23-28)38(42)43/h14-16,19-20,22-25,31,33,39,41H,7-13,17-18,21,26-27H2,1-6H3,(H,37,40)/t31-,33-/m1/s1
• InChIKey: DZGDCUXRPNGBPH-ZQWAWDFXSA-N
• XLogP: 8.64
• TPSA: 112.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.27
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide?

The IUPAC name of 12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide (CID 153372155) is 12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide.

What is the SMILES notation for 12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide?

The canonical SMILES for 12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide is CC(C)(C)P(Cl)(CCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of 12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide?

The InChIKey is DZGDCUXRPNGBPH-ZQWAWDFXSA-N. The full InChI is InChI=1S/C35H56ClN2O5P/c1-34(2,3)44(36,35(4,5)6,30-19-15-14-16-20-30)26-18-13-11-9-7-8-10-12-17-21-32(40)37-31(27-39)33(41)28-22-24-29(25-23-28)38(42)43/h14-16,19-20,22-25,31,33,39,41H,7-13,17-18,21,26-27H2,1-6H3,(H,37,40)/t31-,33-/m1/s1.

What are the key properties of 12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide?

12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide has a molecular weight of 651.27 g/mol, XLogP of 8.64, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide is sourced from PubChem (CID 153372155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).