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

C28H23Cl3O4S — CID 122178689

IUPACethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(-c4ccccc4)c3Cl)CC2=O)c1
InChIInChI=1S/C28H23Cl3O4S/c1-2-35-25(34)13-16-8-10-20(29)24(12-16)36-28-22(32)14-18(15-23(28)33)26-21(30)11-9-19(27(26)31)17-6-4-3-5-7-17/h3-12,18,32H,2,13-15H2,1H3
InChIKeyDUJYBFXNJOYEHL-UHFFFAOYSA-N
MW561.91 g/mol
LogP8.43
Rot. Bonds7

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

ethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (PubChem CID 122178689) has the molecular formula C28H23Cl3O4S and a molecular weight of 561.91 g/mol. Its IUPAC name is ethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
PubChem CID122178689
Molecular FormulaC28H23Cl3O4S
Molecular Weight561.91 g/mol
Exact Mass560.04
IUPAC Nameethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(-c4ccccc4)c3Cl)CC2=O)c1
InChIInChI=1S/C28H23Cl3O4S/c1-2-35-25(34)13-16-8-10-20(29)24(12-16)36-28-22(32)14-18(15-23(28)33)26-21(30)11-9-19(27(26)31)17-6-4-3-5-7-17/h3-12,18,32H,2,13-15H2,1H3
InChIKeyDUJYBFXNJOYEHL-UHFFFAOYSA-N
XLogP8.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.91
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (CID 122178689) is ethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is CCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(-c4ccccc4)c3Cl)CC2=O)c1.
What is the InChIKey of ethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The InChIKey is DUJYBFXNJOYEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3O4S/c1-2-35-25(34)13-16-8-10-20(29)24(12-16)36-28-22(32)14-18(15-23(28)33)26-21(30)11-9-19(27(26)31)17-6-4-3-5-7-17/h3-12,18,32H,2,13-15H2,1H3.
What are the key properties of ethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
ethyl 2-[4-chloro-3-[4-(2,6-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate has a molecular weight of 561.91 g/mol, XLogP of 8.43, 7 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-dichloro-3-phenylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is sourced from PubChem (CID 122178689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).