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

C32H39N3O4 — CID 10369704

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

(E)-7-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10369704) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is (E)-7-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
• PubChem CID: 10369704
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: (E)-7-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
• SMILES: O=C(O)CCCC/C=C(/c1cccnc1)c1cccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
• InChI: InChI=1S/C32H39N3O4/c36-30(37)18-6-2-5-17-28(27-16-10-19-33-22-27)25-14-9-15-26(21-25)32-35-29(23-39-32)31(38)34-20-8-7-13-24-11-3-1-4-12-24/h9-10,14-17,19,21-24H,1-8,11-13,18,20H2,(H,34,38)(H,36,37)/b28-17+
• InChIKey: LMSWDFLNAYPJJD-OGLMXYFKSA-N
• XLogP: 7.29
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	7.29
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 (E)-7-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?

The IUPAC name of (E)-7-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10369704) is (E)-7-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

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

The canonical SMILES for (E)-7-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(/c1cccnc1)c1cccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)c1.

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

The InChIKey is LMSWDFLNAYPJJD-OGLMXYFKSA-N. The full InChI is InChI=1S/C32H39N3O4/c36-30(37)18-6-2-5-17-28(27-16-10-19-33-22-27)25-14-9-15-26(21-25)32-35-29(23-39-32)31(38)34-20-8-7-13-24-11-3-1-4-12-24/h9-10,14-17,19,21-24H,1-8,11-13,18,20H2,(H,34,38)(H,36,37)/b28-17+.

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

(E)-7-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 529.68 g/mol, XLogP of 7.29, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10369704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).