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

C23H21Cl3O4S — CID 122178682

IUPACpropan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
SMILESCC(C)OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIInChI=1S/C23H21Cl3O4S/c1-12(2)30-21(29)9-13-6-7-15(24)20(8-13)31-23-18(27)10-14(11-19(23)28)22-16(25)4-3-5-17(22)26/h3-8,12,14,27H,9-11H2,1-2H3
InChIKeyHMDBGQHVYZGXMR-UHFFFAOYSA-N
MW499.84 g/mol
LogP7.15
Rot. Bonds6

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

propan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (PubChem CID 122178682) has the molecular formula C23H21Cl3O4S and a molecular weight of 499.84 g/mol. Its IUPAC name is propan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
PubChem CID122178682
Molecular FormulaC23H21Cl3O4S
Molecular Weight499.84 g/mol
Exact Mass498.02
IUPAC Namepropan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
SMILESCC(C)OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIInChI=1S/C23H21Cl3O4S/c1-12(2)30-21(29)9-13-6-7-15(24)20(8-13)31-23-18(27)10-14(11-19(23)28)22-16(25)4-3-5-17(22)26/h3-8,12,14,27H,9-11H2,1-2H3
InChIKeyHMDBGQHVYZGXMR-UHFFFAOYSA-N
XLogP7.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.84
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The IUPAC name of propan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (CID 122178682) is propan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is CC(C)OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1.
What is the InChIKey of propan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The InChIKey is HMDBGQHVYZGXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3O4S/c1-12(2)30-21(29)9-13-6-7-15(24)20(8-13)31-23-18(27)10-14(11-19(23)28)22-16(25)4-3-5-17(22)26/h3-8,12,14,27H,9-11H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
propan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate has a molecular weight of 499.84 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is sourced from PubChem (CID 122178682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).