3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one

C25H27ClFNO4 — CID 71492564

IUPAC3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOCC1(OC)CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)c(F)c3)ccc1C)=C2O
InChIInChI=1S/C25H27ClFNO4/c1-15-4-5-16(17-6-7-19(26)20(27)13-17)12-18(15)21-22(29)25(28-23(21)30)10-8-24(32-3,9-11-25)14-31-2/h4-7,12-13,29H,8-11,14H2,1-3H3,(H,28,30)
InChIKeyOAWROPVLCGVWIS-UHFFFAOYSA-N
MW459.95 g/mol
LogP5.20
Rot. Bonds5

About 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one

3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 71492564) has the molecular formula C25H27ClFNO4 and a molecular weight of 459.95 g/mol. Its IUPAC name is 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID71492564
Molecular FormulaC25H27ClFNO4
Molecular Weight459.95 g/mol
Exact Mass459.16
IUPAC Name3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOCC1(OC)CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)c(F)c3)ccc1C)=C2O
InChIInChI=1S/C25H27ClFNO4/c1-15-4-5-16(17-6-7-19(26)20(27)13-17)12-18(15)21-22(29)25(28-23(21)30)10-8-24(32-3,9-11-25)14-31-2/h4-7,12-13,29H,8-11,14H2,1-3H3,(H,28,30)
InChIKeyOAWROPVLCGVWIS-UHFFFAOYSA-N
XLogP5.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 71492564) is 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one is COCC1(OC)CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)c(F)c3)ccc1C)=C2O.
What is the InChIKey of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is OAWROPVLCGVWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFNO4/c1-15-4-5-16(17-6-7-19(26)20(27)13-17)12-18(15)21-22(29)25(28-23(21)30)10-8-24(32-3,9-11-25)14-31-2/h4-7,12-13,29H,8-11,14H2,1-3H3,(H,28,30).
What are the key properties of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 459.95 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 71492564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).