[3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate

C25H25FO4 — CID 58545487

IUPAC[3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate
SMILESCc1ccc(-c2ccc(F)cc2)cc1C1=C(OC(=O)C(C)C)C2(CCCC2)OC1=O
InChIInChI=1S/C25H25FO4/c1-15(2)23(27)29-22-21(24(28)30-25(22)12-4-5-13-25)20-14-18(7-6-16(20)3)17-8-10-19(26)11-9-17/h6-11,14-15H,4-5,12-13H2,1-3H3
InChIKeySYLCQDDJSJIYDU-UHFFFAOYSA-N
MW408.47 g/mol
LogP5.58
Rot. Bonds4

About [3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate

[3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate (PubChem CID 58545487) has the molecular formula C25H25FO4 and a molecular weight of 408.47 g/mol. Its IUPAC name is [3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate
PubChem CID58545487
Molecular FormulaC25H25FO4
Molecular Weight408.47 g/mol
Exact Mass408.17
IUPAC Name[3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate
SMILESCc1ccc(-c2ccc(F)cc2)cc1C1=C(OC(=O)C(C)C)C2(CCCC2)OC1=O
InChIInChI=1S/C25H25FO4/c1-15(2)23(27)29-22-21(24(28)30-25(22)12-4-5-13-25)20-14-18(7-6-16(20)3)17-8-10-19(26)11-9-17/h6-11,14-15H,4-5,12-13H2,1-3H3
InChIKeySYLCQDDJSJIYDU-UHFFFAOYSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate?
The IUPAC name of [3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate (CID 58545487) is [3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate.
What is the SMILES notation for [3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate?
The canonical SMILES for [3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate is Cc1ccc(-c2ccc(F)cc2)cc1C1=C(OC(=O)C(C)C)C2(CCCC2)OC1=O.
What is the InChIKey of [3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate?
The InChIKey is SYLCQDDJSJIYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO4/c1-15(2)23(27)29-22-21(24(28)30-25(22)12-4-5-13-25)20-14-18(7-6-16(20)3)17-8-10-19(26)11-9-17/h6-11,14-15H,4-5,12-13H2,1-3H3.
What are the key properties of [3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate?
[3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate has a molecular weight of 408.47 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate is sourced from PubChem (CID 58545487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).