5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one

C15H15ClF2O3 — CID 21294935

IUPAC5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one
SMILESCc1cc(OC(F)F)c(C2CC(=O)C=C(O)C2)c(C)c1Cl
InChIInChI=1S/C15H15ClF2O3/c1-7-3-12(21-15(17)18)13(8(2)14(7)16)9-4-10(19)6-11(20)5-9/h3,6,9,15,19H,4-5H2,1-2H3
InChIKeyCSJWNDAZCFKYCX-UHFFFAOYSA-N
MW316.73 g/mol
LogP4.45
Rot. Bonds3

About 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one

5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 21294935) has the molecular formula C15H15ClF2O3 and a molecular weight of 316.73 g/mol. Its IUPAC name is 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID21294935
Molecular FormulaC15H15ClF2O3
Molecular Weight316.73 g/mol
Exact Mass316.07
IUPAC Name5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one
SMILESCc1cc(OC(F)F)c(C2CC(=O)C=C(O)C2)c(C)c1Cl
InChIInChI=1S/C15H15ClF2O3/c1-7-3-12(21-15(17)18)13(8(2)14(7)16)9-4-10(19)6-11(20)5-9/h3,6,9,15,19H,4-5H2,1-2H3
InChIKeyCSJWNDAZCFKYCX-UHFFFAOYSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one (CID 21294935) is 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one is Cc1cc(OC(F)F)c(C2CC(=O)C=C(O)C2)c(C)c1Cl.
What is the InChIKey of 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is CSJWNDAZCFKYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF2O3/c1-7-3-12(21-15(17)18)13(8(2)14(7)16)9-4-10(19)6-11(20)5-9/h3,6,9,15,19H,4-5H2,1-2H3.
What are the key properties of 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one?
5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 316.73 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 21294935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).