(3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one

C20H18Cl4O6 — CID 127026622

IUPAC(3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one
SMILESCCCc1c(Cl)c(OC)c(Cl)c(O)c1Oc1c(Cl)c(O)c(Cl)c2c1C(=O)O[C@@H]2CC
InChIInChI=1S/C20H18Cl4O6/c1-4-6-7-11(21)19(28-3)14(24)16(26)17(7)30-18-10-9(8(5-2)29-20(10)27)12(22)15(25)13(18)23/h8,25-26H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyJIGNKMYPEPDDLL-MRVPVSSYSA-N
MW496.17 g/mol
LogP7.09
Rot. Bonds6

About (3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one

(3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one (PubChem CID 127026622) has the molecular formula C20H18Cl4O6 and a molecular weight of 496.17 g/mol. Its IUPAC name is (3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one
PubChem CID127026622
Molecular FormulaC20H18Cl4O6
Molecular Weight496.17 g/mol
Exact Mass493.99
IUPAC Name(3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one
SMILESCCCc1c(Cl)c(OC)c(Cl)c(O)c1Oc1c(Cl)c(O)c(Cl)c2c1C(=O)O[C@@H]2CC
InChIInChI=1S/C20H18Cl4O6/c1-4-6-7-11(21)19(28-3)14(24)16(26)17(7)30-18-10-9(8(5-2)29-20(10)27)12(22)15(25)13(18)23/h8,25-26H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyJIGNKMYPEPDDLL-MRVPVSSYSA-N
XLogP7.09
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.17
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one (CID 127026622) is (3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one is CCCc1c(Cl)c(OC)c(Cl)c(O)c1Oc1c(Cl)c(O)c(Cl)c2c1C(=O)O[C@@H]2CC.
What is the InChIKey of (3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one?
The InChIKey is JIGNKMYPEPDDLL-MRVPVSSYSA-N. The full InChI is InChI=1S/C20H18Cl4O6/c1-4-6-7-11(21)19(28-3)14(24)16(26)17(7)30-18-10-9(8(5-2)29-20(10)27)12(22)15(25)13(18)23/h8,25-26H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of (3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one?
(3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one has a molecular weight of 496.17 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,6-dichloro-7-(3,5-dichloro-2-hydroxy-4-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 127026622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).