4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C24H27ClO3 — CID 58515677

IUPAC4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2C)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H27ClO3/c1-7-15-8-9-16(18-11-10-17(25)12-14(18)2)13-19(15)20-21(26)23(3,4)28-24(5,6)22(20)27/h8-13,26H,7H2,1-6H3
InChIKeyFRUYUNFYXFRAJV-UHFFFAOYSA-N
MW398.93 g/mol
LogP6.30
Rot. Bonds3

About 4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58515677) has the molecular formula C24H27ClO3 and a molecular weight of 398.93 g/mol. Its IUPAC name is 4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58515677
Molecular FormulaC24H27ClO3
Molecular Weight398.93 g/mol
Exact Mass398.16
IUPAC Name4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2C)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H27ClO3/c1-7-15-8-9-16(18-11-10-17(25)12-14(18)2)13-19(15)20-21(26)23(3,4)28-24(5,6)22(20)27/h8-13,26H,7H2,1-6H3
InChIKeyFRUYUNFYXFRAJV-UHFFFAOYSA-N
XLogP6.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-Chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 54741300
3-[4-(4-Chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
CID 54741344
3-[6-Chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one
CID 58436295
5-Hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one
CID 58515660
(1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 58515665
4-[5-[4-Chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515667
4-[5-(4-Chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515668
4-[5-[4-Chloro-2-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515673
4-[5-[4-(Difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515680
4-[5-(4-Chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515688
4-[5-(2,4-Difluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515691
4-[5-(3,4-Difluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515699

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58515677) is 4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(-c2ccc(Cl)cc2C)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is FRUYUNFYXFRAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClO3/c1-7-15-8-9-16(18-11-10-17(25)12-14(18)2)13-19(15)20-21(26)23(3,4)28-24(5,6)22(20)27/h8-13,26H,7H2,1-6H3.
What are the key properties of 4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 398.93 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58515677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).