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

C25H33ClN2O4 — CID 58373291

IUPAC2-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CO/N=C1\C=C\CC/C=C/CCOC(=O)c2c(C)cc(C)c(Cl)c2C1
InChIInChI=1S/C25H33ClN2O4/c1-5-28(6-2)22(29)17-32-27-20-13-11-9-7-8-10-12-14-31-25(30)23-18(3)15-19(4)24(26)21(23)16-20/h8,10-11,13,15H,5-7,9,12,14,16-17H2,1-4H3/b10-8+,13-11+,27-20+
InChIKeyKIAUQCVYCIKMKM-RIZARGCJSA-N
MW461.00 g/mol
LogP5.19
Rot. Bonds5

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

2-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide (PubChem CID 58373291) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is 2-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-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 Name2-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide
PubChem CID58373291
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Name2-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CO/N=C1\C=C\CC/C=C/CCOC(=O)c2c(C)cc(C)c(Cl)c2C1
InChIInChI=1S/C25H33ClN2O4/c1-5-28(6-2)22(29)17-32-27-20-13-11-9-7-8-10-12-14-31-25(30)23-18(3)15-19(4)24(26)21(23)16-20/h8,10-11,13,15H,5-7,9,12,14,16-17H2,1-4H3/b10-8+,13-11+,27-20+
InChIKeyKIAUQCVYCIKMKM-RIZARGCJSA-N
XLogP5.19
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-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-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide (CID 58373291) is 2-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-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-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-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-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-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(C)cc(C)c(Cl)c2C1.
What is the InChIKey of 2-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-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 KIAUQCVYCIKMKM-RIZARGCJSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-5-28(6-2)22(29)17-32-27-20-13-11-9-7-8-10-12-14-31-25(30)23-18(3)15-19(4)24(26)21(23)16-20/h8,10-11,13,15H,5-7,9,12,14,16-17H2,1-4H3/b10-8+,13-11+,27-20+.
What are the key properties of 2-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide?
2-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-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 461.00 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-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 58373291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).