(2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane

C45H43Cl6N5O6 — CID 158529027

About (2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane

(2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane (PubChem CID 158529027) has the molecular formula C45H43Cl6N5O6 and a molecular weight of 962.59 g/mol. Its IUPAC name is (2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane.

Molecular Properties

• Compound Name: (2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane
• PubChem CID: 158529027
• Molecular Formula: C45H43Cl6N5O6
• Molecular Weight: 962.59 g/mol
• Exact Mass: 959.13
• IUPAC Name: (2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane
• SMILES: C1CCOC1.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(Cl)c(Cl)c3)o2)[C@@H](C)O)c(C)c1Cl
• InChI: InChI=1S/C21H19Cl3N2O3.C20H16Cl3N3O2.C4H8O/c1-11-13(5-7-18(25-3)20(11)24)8-15(12(2)27)21(29)26-10-19(28)14-4-6-16(22)17(23)9-14;1-10-12(5-7-17(24-3)18(10)23)8-14(11(2)27)20-26-25-19(28-20)13-4-6-15(21)16(22)9-13;1-2-4-5-3-1/h4-7,9,12,15,27H,8,10H2,1-2H3,(H,26,29);4-7,9,11,14,27H,8H2,1-2H3;1-4H2/t12-,15-;11-,14-;/m11./s1
• InChIKey: HNDGDNPUOKQQBU-IAEMLNSYSA-N
• XLogP: 12.10
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.59
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane?

The IUPAC name of (2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane (CID 158529027) is (2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane.

What is the SMILES notation for (2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane?

The canonical SMILES for (2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane is C1CCOC1.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(Cl)c(Cl)c3)o2)[C@@H](C)O)c(C)c1Cl.

What is the InChIKey of (2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane?

The InChIKey is HNDGDNPUOKQQBU-IAEMLNSYSA-N. The full InChI is InChI=1S/C21H19Cl3N2O3.C20H16Cl3N3O2.C4H8O/c1-11-13(5-7-18(25-3)20(11)24)8-15(12(2)27)21(29)26-10-19(28)14-4-6-16(22)17(23)9-14;1-10-12(5-7-17(24-3)18(10)23)8-14(11(2)27)20-26-25-19(28-20)13-4-6-15(21)16(22)9-13;1-2-4-5-3-1/h4-7,9,12,15,27H,8,10H2,1-2H3,(H,26,29);4-7,9,11,14,27H,8H2,1-2H3;1-4H2/t12-,15-;11-,14-;/m11./s1.

What are the key properties of (2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane?

(2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane has a molecular weight of 962.59 g/mol, XLogP of 12.10, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane is sourced from PubChem (CID 158529027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).