(2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone

C16H13Cl3O — CID 172843385

IUPAC(2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)c2c(Cl)ccc(Cl)c2Cl)c(C)c1
InChIInChI=1S/C16H13Cl3O/c1-8-6-9(2)13(10(3)7-8)16(20)14-11(17)4-5-12(18)15(14)19/h4-7H,1-3H3
InChIKeyXCDMGTSTFSPZPN-UHFFFAOYSA-N
MW327.64 g/mol
LogP5.80
Rot. Bonds2

About (2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone

(2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone (PubChem CID 172843385) has the molecular formula C16H13Cl3O and a molecular weight of 327.64 g/mol. Its IUPAC name is (2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name(2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone
PubChem CID172843385
Molecular FormulaC16H13Cl3O
Molecular Weight327.64 g/mol
Exact Mass326.00
IUPAC Name(2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)c2c(Cl)ccc(Cl)c2Cl)c(C)c1
InChIInChI=1S/C16H13Cl3O/c1-8-6-9(2)13(10(3)7-8)16(20)14-11(17)4-5-12(18)15(14)19/h4-7H,1-3H3
InChIKeyXCDMGTSTFSPZPN-UHFFFAOYSA-N
XLogP5.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.64
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone 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

(2,6-dichlorophenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337573
(4-chloro-3-fluorophenyl)-(2,4,6-trimethylphenyl)methanone
CID 107998197
2,3,6-trichloro-N-(2,4-dimethylphenyl)benzamide
CID 19166051
bis(6-chloro-2,3-dimethylphenyl)methanone
CID 139698463
1-[3,6-dimethyl-2-(2,4,6-trimethylbenzoyl)phenyl]ethanone
CID 18717540
(2,3-dichlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methanone
CID 106883356
(2-chloro-4,5-difluorophenyl)-(2,4,6-trimethylphenyl)methanone
CID 107475846
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
(5-bromo-2-chlorophenyl)-(2-methoxy-4,6-dimethylphenyl)methanone
CID 106681918
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 17168215
(4-chloro-3-fluorophenyl)-(4-fluoro-2,6-dimethylphenyl)methanone
CID 107998445
(2-ethyl-6-hydroxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 157171330

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of (2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone (CID 172843385) is (2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for (2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for (2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)c2c(Cl)ccc(Cl)c2Cl)c(C)c1.
What is the InChIKey of (2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone?
The InChIKey is XCDMGTSTFSPZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3O/c1-8-6-9(2)13(10(3)7-8)16(20)14-11(17)4-5-12(18)15(14)19/h4-7H,1-3H3.
What are the key properties of (2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone?
(2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone has a molecular weight of 327.64 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 172843385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).