2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide

C23H29ClN2O6 — CID 58421909

About 2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide

2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide (PubChem CID 58421909) has the molecular formula C23H29ClN2O6 and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide
• PubChem CID: 58421909
• Molecular Formula: C23H29ClN2O6
• Molecular Weight: 464.95 g/mol
• Exact Mass: 464.17
• IUPAC Name: 2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1
• InChI: InChI=1S/C23H29ClN2O6/c1-3-26(4-2)20(29)15-32-25-16-11-9-7-5-6-8-10-12-31-23(30)21-17(13-16)22(24)19(28)14-18(21)27/h6,8-9,11,14,27-28H,3-5,7,10,12-13,15H2,1-2H3/b8-6+,11-9+,25-16-
• InChIKey: FHHCUSUVASSQBC-ICRJBOKESA-N
• XLogP: 3.99
• TPSA: 108.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.95
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide?

The IUPAC name of 2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide (CID 58421909) is 2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide.

What is the SMILES notation for 2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide?

The canonical SMILES for 2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide is CCN(CC)C(=O)CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1.

What is the InChIKey of 2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide?

The InChIKey is FHHCUSUVASSQBC-ICRJBOKESA-N. The full InChI is InChI=1S/C23H29ClN2O6/c1-3-26(4-2)20(29)15-32-25-16-11-9-7-5-6-8-10-12-31-23(30)21-17(13-16)22(24)19(28)14-18(21)27/h6,8-9,11,14,27-28H,3-5,7,10,12-13,15H2,1-2H3/b8-6+,11-9+,25-16-.

What are the key properties of 2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide?

2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide has a molecular weight of 464.95 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide is sourced from PubChem (CID 58421909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).