(E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid

C31H37N3O5 — CID 10554248

About (E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid

(E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10554248) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is (E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
• PubChem CID: 10554248
• Molecular Formula: C31H37N3O5
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: (E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
• SMILES: O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOCC3CCCCC3)co2)cc1)c1cccnc1
• InChI: InChI=1S/C31H37N3O5/c35-29(36)12-6-2-5-11-27(26-10-7-17-32-20-26)24-13-15-25(16-14-24)31-34-28(22-39-31)30(37)33-18-19-38-21-23-8-3-1-4-9-23/h7,10-11,13-17,20,22-23H,1-6,8-9,12,18-19,21H2,(H,33,37)(H,35,36)/b27-11+
• InChIKey: WMXZEBHSAJEWND-LUOAPIJWSA-N
• XLogP: 6.14
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?

The IUPAC name of (E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10554248) is (E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

What is the SMILES notation for (E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?

The canonical SMILES for (E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOCC3CCCCC3)co2)cc1)c1cccnc1.

What is the InChIKey of (E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?

The InChIKey is WMXZEBHSAJEWND-LUOAPIJWSA-N. The full InChI is InChI=1S/C31H37N3O5/c35-29(36)12-6-2-5-11-27(26-10-7-17-32-20-26)24-13-15-25(16-14-24)31-34-28(22-39-31)30(37)33-18-19-38-21-23-8-3-1-4-9-23/h7,10-11,13-17,20,22-23H,1-6,8-9,12,18-19,21H2,(H,33,37)(H,35,36)/b27-11+.

What are the key properties of (E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?

(E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 531.65 g/mol, XLogP of 6.14, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[4-[4-[2-(cyclohexylmethoxy)ethylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10554248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).