5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione

C18H19ClF2O4 — CID 54008979

IUPAC5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione
SMILESCCC(=O)C1C(=O)CC(c2c(OC(F)F)cc(C)c(Cl)c2C)CC1=O
InChIInChI=1S/C18H19ClF2O4/c1-4-11(22)16-12(23)6-10(7-13(16)24)15-9(3)17(19)8(2)5-14(15)25-18(20)21/h5,10,16,18H,4,6-7H2,1-3H3
InChIKeyKQYJXQXIKBYFRB-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.17
Rot. Bonds5

About 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione

5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione (PubChem CID 54008979) has the molecular formula C18H19ClF2O4 and a molecular weight of 372.80 g/mol. Its IUPAC name is 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione
PubChem CID54008979
Molecular FormulaC18H19ClF2O4
Molecular Weight372.80 g/mol
Exact Mass372.09
IUPAC Name5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione
SMILESCCC(=O)C1C(=O)CC(c2c(OC(F)F)cc(C)c(Cl)c2C)CC1=O
InChIInChI=1S/C18H19ClF2O4/c1-4-11(22)16-12(23)6-10(7-13(16)24)15-9(3)17(19)8(2)5-14(15)25-18(20)21/h5,10,16,18H,4,6-7H2,1-3H3
InChIKeyKQYJXQXIKBYFRB-UHFFFAOYSA-N
XLogP4.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-5-(3-chloro-6-difluoromethoxy-2,4-dimethylphenyl)cyclohex-2-en-1-one
CID 21294935
3-Hydroxy-5-(3-chloro-6-difluoromethoxy-2,4-dimethylphenyl)-2-propionylcyclohex-2-en-1-one
CID 21294960
5-[3-Chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]cyclohexane-1,3-dione
CID 53643775
1-[3-Chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one
CID 122626530
1-[5-[2-Chloro-6-(trifluoromethoxy)phenyl]-2,3-dimethylphenyl]pentan-2-one
CID 146227517
1-(5-Chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione
CID 134867861
2-(3-Chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one
CID 134958637
5-[3-(Difluoromethoxy)-2,4,6-trimethylphenyl]cyclohexane-1,3-dione
CID 71409189
5-[2-(Difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione
CID 71409192
1-(3-Chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoroethanone
CID 82304545
2-(3-Chloro-6-methoxy-2,4-dimethylphenyl)-2,2-difluoroacetic acid
CID 84198458
4-Chloro-2-(1,1-difluoropropyl)-1-methoxy-3,5-dimethylbenzene
CID 116841275

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione?
The IUPAC name of 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione (CID 54008979) is 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione.
What is the SMILES notation for 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione?
The canonical SMILES for 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione is CCC(=O)C1C(=O)CC(c2c(OC(F)F)cc(C)c(Cl)c2C)CC1=O.
What is the InChIKey of 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione?
The InChIKey is KQYJXQXIKBYFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2O4/c1-4-11(22)16-12(23)6-10(7-13(16)24)15-9(3)17(19)8(2)5-14(15)25-18(20)21/h5,10,16,18H,4,6-7H2,1-3H3.
What are the key properties of 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione?
5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione has a molecular weight of 372.80 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione is sourced from PubChem (CID 54008979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).