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

C18H19ClF2O4 — CID 21294960

IUPAC5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-(1-hydroxypropylidene)cyclohexane-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/h5,10,18,22H,4,6-7H2,1-3H3/b16-11-
InChIKeyUFJQGKDXFRGWFZ-WJDWOHSUSA-N
MW372.80 g/mol
LogP4.80
Rot. Bonds4

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

5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-(1-hydroxypropylidene)cyclohexane-1,3-dione (PubChem CID 21294960) 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-(1-hydroxypropylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-(1-hydroxypropylidene)cyclohexane-1,3-dione
PubChem CID21294960
Molecular FormulaC18H19ClF2O4
Molecular Weight372.80 g/mol
Exact Mass372.09
IUPAC Name5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-(1-hydroxypropylidene)cyclohexane-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/h5,10,18,22H,4,6-7H2,1-3H3/b16-11-
InChIKeyUFJQGKDXFRGWFZ-WJDWOHSUSA-N
XLogP4.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-(1-hydroxypropylidene)cyclohexane-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-(1-hydroxypropylidene)cyclohexane-1,3-dione?
The IUPAC name of 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-(1-hydroxypropylidene)cyclohexane-1,3-dione (CID 21294960) is 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-(1-hydroxypropylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-(1-hydroxypropylidene)cyclohexane-1,3-dione?
The canonical SMILES for 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-(1-hydroxypropylidene)cyclohexane-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-(1-hydroxypropylidene)cyclohexane-1,3-dione?
The InChIKey is UFJQGKDXFRGWFZ-WJDWOHSUSA-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/h5,10,18,22H,4,6-7H2,1-3H3/b16-11-.
What are the key properties of 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-(1-hydroxypropylidene)cyclohexane-1,3-dione?
5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-(1-hydroxypropylidene)cyclohexane-1,3-dione has a molecular weight of 372.80 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 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-(1-hydroxypropylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 21294960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).