(Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid

C26H31ClN2O5 — CID 67820575

About (Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid

(Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid (PubChem CID 67820575) has the molecular formula C26H31ClN2O5 and a molecular weight of 487.00 g/mol. Its IUPAC name is (Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid.

Molecular Properties

• Compound Name: (Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
• PubChem CID: 67820575
• Molecular Formula: C26H31ClN2O5
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.19
• IUPAC Name: (Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
• SMILES: O=C(O)CC/C=C\C[C@@H]1[C@H](c2nc(C(=O)NCCCCc3ccc(Cl)cc3)co2)[C@H]2CC[C@@H]1O2
• InChI: InChI=1S/C26H31ClN2O5/c27-18-11-9-17(10-12-18)6-4-5-15-28-25(32)20-16-33-26(29-20)24-19(21-13-14-22(24)34-21)7-2-1-3-8-23(30)31/h1-2,9-12,16,19,21-22,24H,3-8,13-15H2,(H,28,32)(H,30,31)/b2-1-/t19-,21-,22+,24-/m0/s1
• InChIKey: BDXLLBXEUNHULT-IFIZWSKGSA-N
• XLogP: 5.15
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?

The IUPAC name of (Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid (CID 67820575) is (Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid.

What is the SMILES notation for (Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?

The canonical SMILES for (Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid is O=C(O)CC/C=C\C[C@@H]1[C@H](c2nc(C(=O)NCCCCc3ccc(Cl)cc3)co2)[C@H]2CC[C@@H]1O2.

What is the InChIKey of (Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?

The InChIKey is BDXLLBXEUNHULT-IFIZWSKGSA-N. The full InChI is InChI=1S/C26H31ClN2O5/c27-18-11-9-17(10-12-18)6-4-5-15-28-25(32)20-16-33-26(29-20)24-19(21-13-14-22(24)34-21)7-2-1-3-8-23(30)31/h1-2,9-12,16,19,21-22,24H,3-8,13-15H2,(H,28,32)(H,30,31)/b2-1-/t19-,21-,22+,24-/m0/s1.

What are the key properties of (Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?

(Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid has a molecular weight of 487.00 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid is sourced from PubChem (CID 67820575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).