2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol

C31H26ClN3O4 — CID 136886887

About 2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol

2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol (PubChem CID 136886887) has the molecular formula C31H26ClN3O4 and a molecular weight of 540.02 g/mol. Its IUPAC name is 2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol.

Molecular Properties

• Compound Name: 2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
• PubChem CID: 136886887
• Molecular Formula: C31H26ClN3O4
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
• SMILES: CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cc5ccccc5Cl)cc([N+](=O)[O-])c4O)cc3)nc2c1
• InChI: InChI=1S/C31H26ClN3O4/c1-3-19(2)22-10-13-29-27(17-22)34-31(39-29)21-8-11-25(12-9-21)33-18-24-15-20(16-28(30(24)36)35(37)38)14-23-6-4-5-7-26(23)32/h4-13,15-19,36H,3,14H2,1-2H3/b33-18+/t19-/m1/s1
• InChIKey: XFVXSKSZWRHOIJ-CEQVMOKUSA-N
• XLogP: 8.62
• TPSA: 101.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol?

The IUPAC name of 2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol (CID 136886887) is 2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol.

What is the SMILES notation for 2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol?

The canonical SMILES for 2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol is CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cc5ccccc5Cl)cc([N+](=O)[O-])c4O)cc3)nc2c1.

What is the InChIKey of 2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol?

The InChIKey is XFVXSKSZWRHOIJ-CEQVMOKUSA-N. The full InChI is InChI=1S/C31H26ClN3O4/c1-3-19(2)22-10-13-29-27(17-22)34-31(39-29)21-8-11-25(12-9-21)33-18-24-15-20(16-28(30(24)36)35(37)38)14-23-6-4-5-7-26(23)32/h4-13,15-19,36H,3,14H2,1-2H3/b33-18+/t19-/m1/s1.

What are the key properties of 2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol?

2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol has a molecular weight of 540.02 g/mol, XLogP of 8.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol is sourced from PubChem (CID 136886887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).