3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid

C30H38N2O5 — CID 15031369

About 3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid

3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid (PubChem CID 15031369) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid
• PubChem CID: 15031369
• Molecular Formula: C30H38N2O5
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.28
• IUPAC Name: 3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid
• SMILES: O=C(O)CCc1ccccc1/C=C1\C2CCC(O2)C1c1nc(C(=O)NCCCCC2CCCCC2)co1
• InChI: InChI=1S/C30H38N2O5/c33-27(34)16-13-21-11-4-5-12-22(21)18-23-25-14-15-26(37-25)28(23)30-32-24(19-36-30)29(35)31-17-7-6-10-20-8-2-1-3-9-20/h4-5,11-12,18-20,25-26,28H,1-3,6-10,13-17H2,(H,31,35)(H,33,34)/b23-18+
• InChIKey: YOFFPJRALZHSAQ-PTGBLXJZSA-N
• XLogP: 5.90
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid (CID 15031369) is 3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1/C=C1\C2CCC(O2)C1c1nc(C(=O)NCCCCC2CCCCC2)co1.

What is the InChIKey of 3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid?

The InChIKey is YOFFPJRALZHSAQ-PTGBLXJZSA-N. The full InChI is InChI=1S/C30H38N2O5/c33-27(34)16-13-21-11-4-5-12-22(21)18-23-25-14-15-26(37-25)28(23)30-32-24(19-36-30)29(35)31-17-7-6-10-20-8-2-1-3-9-20/h4-5,11-12,18-20,25-26,28H,1-3,6-10,13-17H2,(H,31,35)(H,33,34)/b23-18+.

What are the key properties of 3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid?

3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid has a molecular weight of 506.64 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid is sourced from PubChem (CID 15031369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).