(5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one

C25H31ClN2O5 — CID 143836003

About (5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one

(5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one (PubChem CID 143836003) has the molecular formula C25H31ClN2O5 and a molecular weight of 474.99 g/mol. Its IUPAC name is (5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one.

Molecular Properties

• Compound Name: (5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one
• PubChem CID: 143836003
• Molecular Formula: C25H31ClN2O5
• Molecular Weight: 474.99 g/mol
• Exact Mass: 474.19
• IUPAC Name: (5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one
• SMILES: CCc1cc(O)c(Cl)c2c1C(=O)OC/C=C/CC/C=C/C(=N/OCC(=O)N1CCCCC1)C2
• InChI: InChI=1S/C25H31ClN2O5/c1-2-18-15-21(29)24(26)20-16-19(27-33-17-22(30)28-12-8-6-9-13-28)11-7-4-3-5-10-14-32-25(31)23(18)20/h5,7,10-11,15,29H,2-4,6,8-9,12-14,16-17H2,1H3/b10-5+,11-7+,27-19-
• InChIKey: WHMFAAMLSOPMTM-WIQXGVRQSA-N
• XLogP: 4.60
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.99
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one?

The IUPAC name of (5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one (CID 143836003) is (5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one.

What is the SMILES notation for (5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one?

The canonical SMILES for (5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one is CCc1cc(O)c(Cl)c2c1C(=O)OC/C=C/CC/C=C/C(=N/OCC(=O)N1CCCCC1)C2.

What is the InChIKey of (5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one?

The InChIKey is WHMFAAMLSOPMTM-WIQXGVRQSA-N. The full InChI is InChI=1S/C25H31ClN2O5/c1-2-18-15-21(29)24(26)20-16-19(27-33-17-22(30)28-12-8-6-9-13-28)11-7-4-3-5-10-14-32-25(31)23(18)20/h5,7,10-11,15,29H,2-4,6,8-9,12-14,16-17H2,1H3/b10-5+,11-7+,27-19-.

What are the key properties of (5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one?

(5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one has a molecular weight of 474.99 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E,9E,11E)-14-chloro-17-ethyl-15-hydroxy-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one is sourced from PubChem (CID 143836003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).