3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

C24H26ClNO3 — CID 54741298

IUPAC3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2ccc(N(C)C)cc2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C24H26ClNO3/c1-15-13-19(16-7-9-17(10-8-16)26(2)3)20(25)14-18(15)21-22(27)24(29-23(21)28)11-5-4-6-12-24/h7-10,13-14,27H,4-6,11-12H2,1-3H3
InChIKeyQBWFYJXGRWZXLI-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.91
Rot. Bonds3

About 3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 54741298) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is 3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID54741298
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2ccc(N(C)C)cc2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C24H26ClNO3/c1-15-13-19(16-7-9-17(10-8-16)26(2)3)20(25)14-18(15)21-22(27)24(29-23(21)28)11-5-4-6-12-24/h7-10,13-14,27H,4-6,11-12H2,1-3H3
InChIKeyQBWFYJXGRWZXLI-UHFFFAOYSA-N
XLogP5.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 54741298) is 3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is Cc1cc(-c2ccc(N(C)C)cc2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is QBWFYJXGRWZXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-15-13-19(16-7-9-17(10-8-16)26(2)3)20(25)14-18(15)21-22(27)24(29-23(21)28)11-5-4-6-12-24/h7-10,13-14,27H,4-6,11-12H2,1-3H3.
What are the key properties of 3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 411.93 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54741298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).