2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile

C22H19Cl2NO4S — CID 122178686

IUPAC2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile
SMILESCC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3C#N)=C(O)C2)c1Cl
InChIInChI=1S/C22H19Cl2NO4S/c1-11(2)29-18-6-5-15(23)20(21(18)24)13-7-16(27)22(17(28)8-13)30-19-9-14(26)4-3-12(19)10-25/h3-6,9,11,13,26-27H,7-8H2,1-2H3
InChIKeyGAYOEAJVMXXBEM-UHFFFAOYSA-N
MW464.37 g/mol
LogP6.37
Rot. Bonds5

About 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile

2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile (PubChem CID 122178686) has the molecular formula C22H19Cl2NO4S and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile.

Molecular Properties

Compound Name2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile
PubChem CID122178686
Molecular FormulaC22H19Cl2NO4S
Molecular Weight464.37 g/mol
Exact Mass463.04
IUPAC Name2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile
SMILESCC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3C#N)=C(O)C2)c1Cl
InChIInChI=1S/C22H19Cl2NO4S/c1-11(2)29-18-6-5-15(23)20(21(18)24)13-7-16(27)22(17(28)8-13)30-19-9-14(26)4-3-12(19)10-25/h3-6,9,11,13,26-27H,7-8H2,1-2H3
InChIKeyGAYOEAJVMXXBEM-UHFFFAOYSA-N
XLogP6.37
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile?
The IUPAC name of 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile (CID 122178686) is 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile.
What is the SMILES notation for 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile?
The canonical SMILES for 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile is CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3C#N)=C(O)C2)c1Cl.
What is the InChIKey of 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile?
The InChIKey is GAYOEAJVMXXBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO4S/c1-11(2)29-18-6-5-15(23)20(21(18)24)13-7-16(27)22(17(28)8-13)30-19-9-14(26)4-3-12(19)10-25/h3-6,9,11,13,26-27H,7-8H2,1-2H3.
What are the key properties of 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile?
2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile has a molecular weight of 464.37 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile is sourced from PubChem (CID 122178686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).