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

C20H18Cl4O6 — CID 163160639

IUPAC4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one
SMILESCCCc1c(Cl)c(O)c(Cl)c(OC)c1Oc1c(Cl)c(O)c(Cl)c2c1C(=O)OC2CC
InChIInChI=1S/C20H18Cl4O6/c1-4-6-7-11(21)15(25)14(24)19(28-3)17(7)30-18-10-9(8(5-2)29-20(10)27)12(22)16(26)13(18)23/h8,25-26H,4-6H2,1-3H3
InChIKeyQVPYNVLZTLIESF-UHFFFAOYSA-N
MW496.17 g/mol
LogP7.09
Rot. Bonds6

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

4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one (PubChem CID 163160639) has the molecular formula C20H18Cl4O6 and a molecular weight of 496.17 g/mol. Its IUPAC name is 4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one
PubChem CID163160639
Molecular FormulaC20H18Cl4O6
Molecular Weight496.17 g/mol
Exact Mass493.99
IUPAC Name4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one
SMILESCCCc1c(Cl)c(O)c(Cl)c(OC)c1Oc1c(Cl)c(O)c(Cl)c2c1C(=O)OC2CC
InChIInChI=1S/C20H18Cl4O6/c1-4-6-7-11(21)15(25)14(24)19(28-3)17(7)30-18-10-9(8(5-2)29-20(10)27)12(22)16(26)13(18)23/h8,25-26H,4-6H2,1-3H3
InChIKeyQVPYNVLZTLIESF-UHFFFAOYSA-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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Launch Full Analysis

Related Compounds

(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
2,3,5,6-tetrachloro-4-propylphenol
CID 88821235
7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 145163002
(3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 162886472
3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one
CID 45359375
(3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one
CID 155818936
3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 134943880
1-(3-chloro-2-hydroxy-4-methoxy-5-methylphenyl)propan-2-one
CID 84792455
(2R)-2-ethyl-4-hydroxy-3-methyl-2H-furan-5-one
CID 5325922
(2R,3S,4S,4aR,10bS)-3,4,7,8,9-pentahydroxy-2-(hydroxymethyl)-10-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 101160774
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 101281145

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one?
The IUPAC name of 4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one (CID 163160639) is 4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one?
The canonical SMILES for 4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one is CCCc1c(Cl)c(O)c(Cl)c(OC)c1Oc1c(Cl)c(O)c(Cl)c2c1C(=O)OC2CC.
What is the InChIKey of 4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one?
The InChIKey is QVPYNVLZTLIESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl4O6/c1-4-6-7-11(21)15(25)14(24)19(28-3)17(7)30-18-10-9(8(5-2)29-20(10)27)12(22)16(26)13(18)23/h8,25-26H,4-6H2,1-3H3.
What are the key properties of 4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one?
4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-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 4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 163160639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).