4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one

C23H24Cl2O2 — CID 91504682

IUPAC4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one
SMILESCC1=C(c2cc(-c3ccc(Cl)c(Cl)c3)ccc2C)C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C23H24Cl2O2/c1-13-7-8-15(16-9-10-18(24)19(25)12-16)11-17(13)20-14(2)22(3,4)27-23(5,6)21(20)26/h7-12H,1-6H3
InChIKeyJMLJTIODACSWML-UHFFFAOYSA-N
MW403.35 g/mol
LogP6.90
Rot. Bonds2

About 4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one

4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one (PubChem CID 91504682) has the molecular formula C23H24Cl2O2 and a molecular weight of 403.35 g/mol. Its IUPAC name is 4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one
PubChem CID91504682
Molecular FormulaC23H24Cl2O2
Molecular Weight403.35 g/mol
Exact Mass402.12
IUPAC Name4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one
SMILESCC1=C(c2cc(-c3ccc(Cl)c(Cl)c3)ccc2C)C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C23H24Cl2O2/c1-13-7-8-15(16-9-10-18(24)19(25)12-16)11-17(13)20-14(2)22(3,4)27-23(5,6)21(20)26/h7-12H,1-6H3
InChIKeyJMLJTIODACSWML-UHFFFAOYSA-N
XLogP6.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-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

4-[4-(3,4-dichlorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 59562725
4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile
CID 58515778
4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515912
5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one
CID 58515732
2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile
CID 58515890
methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate
CID 58515746
4-[5-(3,5-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515683
4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515677
4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515843
3-(3,4-dichlorophenyl)-6-methyl-1H-pyridin-2-one
CID 133092861
5-(3,4-dichlorophenyl)-2-methylphenol
CID 53219084
4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 144649358

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one?
The IUPAC name of 4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one (CID 91504682) is 4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one.
What is the SMILES notation for 4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one?
The canonical SMILES for 4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one is CC1=C(c2cc(-c3ccc(Cl)c(Cl)c3)ccc2C)C(=O)C(C)(C)OC1(C)C.
What is the InChIKey of 4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one?
The InChIKey is JMLJTIODACSWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2O2/c1-13-7-8-15(16-9-10-18(24)19(25)12-16)11-17(13)20-14(2)22(3,4)27-23(5,6)21(20)26/h7-12H,1-6H3.
What are the key properties of 4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one?
4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one has a molecular weight of 403.35 g/mol, XLogP of 6.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one is sourced from PubChem (CID 91504682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).