methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate

C18H17Cl3O6 — CID 44614015

IUPACmethyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate
SMILESCOC(=O)c1c(Oc2c(C)c(Cl)c(OC)c(Cl)c2O)cc(OC)c(Cl)c1C
InChIInChI=1S/C18H17Cl3O6/c1-7-11(18(23)26-5)9(6-10(24-3)12(7)19)27-16-8(2)13(20)17(25-4)14(21)15(16)22/h6,22H,1-5H3
InChIKeyOYHGZQVOFWBBGE-UHFFFAOYSA-N
MW435.69 g/mol
LogP5.57
Rot. Bonds5

About methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate

methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate (PubChem CID 44614015) has the molecular formula C18H17Cl3O6 and a molecular weight of 435.69 g/mol. Its IUPAC name is methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate
PubChem CID44614015
Molecular FormulaC18H17Cl3O6
Molecular Weight435.69 g/mol
Exact Mass434.01
IUPAC Namemethyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate
SMILESCOC(=O)c1c(Oc2c(C)c(Cl)c(OC)c(Cl)c2O)cc(OC)c(Cl)c1C
InChIInChI=1S/C18H17Cl3O6/c1-7-11(18(23)26-5)9(6-10(24-3)12(7)19)27-16-8(2)13(20)17(25-4)14(21)15(16)22/h6,22H,1-5H3
InChIKeyOYHGZQVOFWBBGE-UHFFFAOYSA-N
XLogP5.57
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate?
The IUPAC name of methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate (CID 44614015) is methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate.
What is the SMILES notation for methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate?
The canonical SMILES for methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate is COC(=O)c1c(Oc2c(C)c(Cl)c(OC)c(Cl)c2O)cc(OC)c(Cl)c1C.
What is the InChIKey of methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate?
The InChIKey is OYHGZQVOFWBBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3O6/c1-7-11(18(23)26-5)9(6-10(24-3)12(7)19)27-16-8(2)13(20)17(25-4)14(21)15(16)22/h6,22H,1-5H3.
What are the key properties of methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate?
methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate has a molecular weight of 435.69 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate is sourced from PubChem (CID 44614015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).