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

C26H28FNO5 — CID 44541969

IUPACethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2C)C(=O)NC12CCC(OC)CC2
InChIInChI=1S/C26H28FNO5/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/h5-10,15,20H,4,11-14H2,1-3H3,(H,28,29)
InChIKeyNYPFPDJOXYKPEX-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.14
Rot. Bonds5

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

ethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate (PubChem CID 44541969) has the molecular formula C26H28FNO5 and a molecular weight of 453.51 g/mol. Its IUPAC name is ethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
PubChem CID44541969
Molecular FormulaC26H28FNO5
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Nameethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2C)C(=O)NC12CCC(OC)CC2
InChIInChI=1S/C26H28FNO5/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/h5-10,15,20H,4,11-14H2,1-3H3,(H,28,29)
InChIKeyNYPFPDJOXYKPEX-UHFFFAOYSA-N
XLogP5.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The IUPAC name of ethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate (CID 44541969) is ethyl [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 ethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The canonical SMILES for ethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate is CCOC(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2C)C(=O)NC12CCC(OC)CC2.
What is the InChIKey of ethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The InChIKey is NYPFPDJOXYKPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO5/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/h5-10,15,20H,4,11-14H2,1-3H3,(H,28,29).
What are the key properties of ethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
ethyl [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 453.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [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 44541969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).