ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate

C22H19Cl3O4S — CID 122178681

IUPACethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIInChI=1S/C22H19Cl3O4S/c1-2-29-20(28)9-12-6-7-14(23)19(8-12)30-22-17(26)10-13(11-18(22)27)21-15(24)4-3-5-16(21)25/h3-8,13,26H,2,9-11H2,1H3
InChIKeyNPCMYHUPTHBMBY-UHFFFAOYSA-N
MW485.82 g/mol
LogP6.76
Rot. Bonds6

About ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate

ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (PubChem CID 122178681) has the molecular formula C22H19Cl3O4S and a molecular weight of 485.82 g/mol. Its IUPAC name is ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
PubChem CID122178681
Molecular FormulaC22H19Cl3O4S
Molecular Weight485.82 g/mol
Exact Mass484.01
IUPAC Nameethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIInChI=1S/C22H19Cl3O4S/c1-2-29-20(28)9-12-6-7-14(23)19(8-12)30-22-17(26)10-13(11-18(22)27)21-15(24)4-3-5-16(21)25/h3-8,13,26H,2,9-11H2,1H3
InChIKeyNPCMYHUPTHBMBY-UHFFFAOYSA-N
XLogP6.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.82
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate with MolForge

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Related Compounds

2',6'-dichloro-4-((2-chlorophenyl)thio)-5-hydroxy-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one
CID 91668260
[(1R)-1-phenylethyl] 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
CID 91664338
2-(2-Chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 122178667
2-(2-Chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one
CID 122178668
Methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
CID 122178680
Propan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
CID 122178682
[(1S)-1-phenylethyl] 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
CID 122178683
Ethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
CID 122178689
5-(2-Chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
CID 118708923
2-[4-Chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid
CID 122178676
5-(4-Chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
CID 118708925
(5s)-2-[(2-Chlorophenyl)sulfanyl]-5-(2,6-Dichlorophenyl)-3-Hydroxycyclohex-2-En-1-One
CID 75815443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (CID 122178681) is ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is CCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1.
What is the InChIKey of ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The InChIKey is NPCMYHUPTHBMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3O4S/c1-2-29-20(28)9-12-6-7-14(23)19(8-12)30-22-17(26)10-13(11-18(22)27)21-15(24)4-3-5-16(21)25/h3-8,13,26H,2,9-11H2,1H3.
What are the key properties of ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate has a molecular weight of 485.82 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is sourced from PubChem (CID 122178681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).