3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione

C16H19NO3 — CID 6709802

IUPAC3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione
SMILESO=C1CCC=CCCCOC(=O)C(c2ccccc2)N1
InChIInChI=1S/C16H19NO3/c18-14-11-7-2-1-3-8-12-20-16(19)15(17-14)13-9-5-4-6-10-13/h1-2,4-6,9-10,15H,3,7-8,11-12H2,(H,17,18)
InChIKeyDJIGYJMCRXDTLM-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.52
Rot. Bonds1

About 3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione

3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione (PubChem CID 6709802) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione.

Molecular Properties

Compound Name3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione
PubChem CID6709802
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione
SMILESO=C1CCC=CCCCOC(=O)C(c2ccccc2)N1
InChIInChI=1S/C16H19NO3/c18-14-11-7-2-1-3-8-12-20-16(19)15(17-14)13-9-5-4-6-10-13/h1-2,4-6,9-10,15H,3,7-8,11-12H2,(H,17,18)
InChIKeyDJIGYJMCRXDTLM-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione?
The IUPAC name of 3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione (CID 6709802) is 3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione.
What is the SMILES notation for 3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione?
The canonical SMILES for 3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione is O=C1CCC=CCCCOC(=O)C(c2ccccc2)N1.
What is the InChIKey of 3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione?
The InChIKey is DJIGYJMCRXDTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-14-11-7-2-1-3-8-12-20-16(19)15(17-14)13-9-5-4-6-10-13/h1-2,4-6,9-10,15H,3,7-8,11-12H2,(H,17,18).
What are the key properties of 3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione?
3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione has a molecular weight of 273.33 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione is sourced from PubChem (CID 6709802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).