ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid

C28H39FN2O7 — CID 67561131

About ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid

ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 67561131) has the molecular formula C28H39FN2O7 and a molecular weight of 534.63 g/mol. Its IUPAC name is ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid
• PubChem CID: 67561131
• Molecular Formula: C28H39FN2O7
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.27
• IUPAC Name: ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid
• SMILES: CCCCCCCCCC(=O)OCC.O=C(O)/C=C/C(=O)ON1CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C16H15FN2O5.C12H24O2/c17-11-1-2-12-13(9-11)23-18-16(12)10-5-7-19(8-6-10)24-15(22)4-3-14(20)21;1-3-5-6-7-8-9-10-11-12(13)14-4-2/h1-4,9-10H,5-8H2,(H,20,21);3-11H2,1-2H3/b4-3+
• InChIKey: ZVCBKJXRHQGXQZ-BJILWQEISA-N
• XLogP: 5.94
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid?

The IUPAC name of ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid (CID 67561131) is ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid.

What is the SMILES notation for ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid?

The canonical SMILES for ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid is CCCCCCCCCC(=O)OCC.O=C(O)/C=C/C(=O)ON1CCC(c2noc3cc(F)ccc23)CC1.

What is the InChIKey of ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid?

The InChIKey is ZVCBKJXRHQGXQZ-BJILWQEISA-N. The full InChI is InChI=1S/C16H15FN2O5.C12H24O2/c17-11-1-2-12-13(9-11)23-18-16(12)10-5-7-19(8-6-10)24-15(22)4-3-14(20)21;1-3-5-6-7-8-9-10-11-12(13)14-4-2/h1-4,9-10H,5-8H2,(H,20,21);3-11H2,1-2H3/b4-3+;.

What are the key properties of ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid?

ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 534.63 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 67561131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).