N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide

C40H40N4O8S — CID 163435885

About N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide

N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 163435885) has the molecular formula C40H40N4O8S and a molecular weight of 736.85 g/mol. Its IUPAC name is N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide
• PubChem CID: 163435885
• Molecular Formula: C40H40N4O8S
• Molecular Weight: 736.85 g/mol
• Exact Mass: 736.26
• IUPAC Name: N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide
• SMILES: O=C(CCCCCCC(=O)Nc1ccc(C2CC(CSc3nc(-c4ccccc4)c(C4=CC=C=CC4)o3)OC(c3ccc([N+](=O)[O-])cc3)O2)cc1)NO
• InChI: InChI=1S/C40H40N4O8S/c45-35(15-9-1-2-10-16-36(46)43-47)41-31-21-17-27(18-22-31)34-25-33(50-39(51-34)30-19-23-32(24-20-30)44(48)49)26-53-40-42-37(28-11-5-3-6-12-28)38(52-40)29-13-7-4-8-14-29/h3,5-8,11-13,17-24,33-34,39,47H,1-2,9-10,14-16,25-26H2,(H,41,45)(H,43,46)
• InChIKey: AULQAALZLMVGRX-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 166.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.85
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide (CID 163435885) is N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1ccc(C2CC(CSc3nc(-c4ccccc4)c(C4=CC=C=CC4)o3)OC(c3ccc([N+](=O)[O-])cc3)O2)cc1)NO.

What is the InChIKey of N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide?

The InChIKey is AULQAALZLMVGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N4O8S/c45-35(15-9-1-2-10-16-36(46)43-47)41-31-21-17-27(18-22-31)34-25-33(50-39(51-34)30-19-23-32(24-20-30)44(48)49)26-53-40-42-37(28-11-5-3-6-12-28)38(52-40)29-13-7-4-8-14-29/h3,5-8,11-13,17-24,33-34,39,47H,1-2,9-10,14-16,25-26H2,(H,41,45)(H,43,46).

What are the key properties of N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide?

N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 736.85 g/mol, XLogP of 8.87, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 163435885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).