ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate

C26H24FNO5 — CID 58283731

IUPACethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESC#COC(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2C)C(=O)NC12CCC(OC)CC2
InChIInChI=1S/C26H24FNO5/c1-4-32-25(30)33-23-22(24(29)28-26(23)13-11-20(31-3)12-14-26)21-15-18(6-5-16(21)2)17-7-9-19(27)10-8-17/h1,5-10,15,20H,11-14H2,2-3H3,(H,28,29)
InChIKeySKCATWKUDRGOLV-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.71
Rot. Bonds4

About ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate

ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate (PubChem CID 58283731) has the molecular formula C26H24FNO5 and a molecular weight of 449.48 g/mol. Its IUPAC name is ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate.

Molecular Properties

Compound Nameethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
PubChem CID58283731
Molecular FormulaC26H24FNO5
Molecular Weight449.48 g/mol
Exact Mass449.16
IUPAC Nameethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESC#COC(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2C)C(=O)NC12CCC(OC)CC2
InChIInChI=1S/C26H24FNO5/c1-4-32-25(30)33-23-22(24(29)28-26(23)13-11-20(31-3)12-14-26)21-15-18(6-5-16(21)2)17-7-9-19(27)10-8-17/h1,5-10,15,20H,11-14H2,2-3H3,(H,28,29)
InChIKeySKCATWKUDRGOLV-UHFFFAOYSA-N
XLogP4.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The IUPAC name of ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate (CID 58283731) is ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate.
What is the SMILES notation for ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The canonical SMILES for ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate is C#COC(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2C)C(=O)NC12CCC(OC)CC2.
What is the InChIKey of ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The InChIKey is SKCATWKUDRGOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO5/c1-4-32-25(30)33-23-22(24(29)28-26(23)13-11-20(31-3)12-14-26)21-15-18(6-5-16(21)2)17-7-9-19(27)10-8-17/h1,5-10,15,20H,11-14H2,2-3H3,(H,28,29).
What are the key properties of ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate has a molecular weight of 449.48 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate is sourced from PubChem (CID 58283731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).