4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine

C43H58ClFO9 — CID 157094987

IUPAC4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine
SMILESCOc1c(C)c(Cl)c(OC)c(C)c1O.COc1c(C)c(F)c(OC)c(C)c1O.COc1cc(C)c2c(c1C)OCCO2.Cc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C12H18.C11H14O3.C10H13ClO3.C10H13FO3/c1-7-8(2)10(4)12(6)11(5)9(7)3;1-7-6-9(12-3)8(2)11-10(7)13-4-5-14-11;2*1-5-7(11)9(13-3)6(2)8(12)10(5)14-4/h1-6H3;6H,4-5H2,1-3H3;2*12H,1-4H3
InChIKeyAFCILFAYQFHDMH-UHFFFAOYSA-N
MW773.38 g/mol
LogP10.47
Rot. Bonds5

About 4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine

4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 157094987) has the molecular formula C43H58ClFO9 and a molecular weight of 773.38 g/mol. Its IUPAC name is 4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine
PubChem CID157094987
Molecular FormulaC43H58ClFO9
Molecular Weight773.38 g/mol
Exact Mass772.38
IUPAC Name4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine
SMILESCOc1c(C)c(Cl)c(OC)c(C)c1O.COc1c(C)c(F)c(OC)c(C)c1O.COc1cc(C)c2c(c1C)OCCO2.Cc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C12H18.C11H14O3.C10H13ClO3.C10H13FO3/c1-7-8(2)10(4)12(6)11(5)9(7)3;1-7-6-9(12-3)8(2)11-10(7)13-4-5-14-11;2*1-5-7(11)9(13-3)6(2)8(12)10(5)14-4/h1-6H3;6H,4-5H2,1-3H3;2*12H,1-4H3
InChIKeyAFCILFAYQFHDMH-UHFFFAOYSA-N
XLogP10.47
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.38
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine (CID 157094987) is 4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine is COc1c(C)c(Cl)c(OC)c(C)c1O.COc1c(C)c(F)c(OC)c(C)c1O.COc1cc(C)c2c(c1C)OCCO2.Cc1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is AFCILFAYQFHDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C11H14O3.C10H13ClO3.C10H13FO3/c1-7-8(2)10(4)12(6)11(5)9(7)3;1-7-6-9(12-3)8(2)11-10(7)13-4-5-14-11;2*1-5-7(11)9(13-3)6(2)8(12)10(5)14-4/h1-6H3;6H,4-5H2,1-3H3;2*12H,1-4H3.
What are the key properties of 4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine?
4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 773.38 g/mol, XLogP of 10.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethoxy-3,6-dimethylphenol;4-fluoro-2,5-dimethoxy-3,6-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;6-methoxy-5,8-dimethyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 157094987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).