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

C23H21Cl2NO4S — CID 122178687

IUPAC2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(SC2=C(O)CC(c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1
InChIInChI=1S/C23H21Cl2NO4S/c1-12(2)30-19-7-6-16(24)21(22(19)25)14-8-17(27)23(18(28)9-14)31-20-10-15(29-3)5-4-13(20)11-26/h4-7,10,12,14,27H,8-9H2,1-3H3
InChIKeyZKXSUNDQARDEBL-UHFFFAOYSA-N
MW478.40 g/mol
LogP6.67
Rot. Bonds6

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

2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-methoxybenzonitrile (PubChem CID 122178687) has the molecular formula C23H21Cl2NO4S and a molecular weight of 478.40 g/mol. Its IUPAC name is 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-methoxybenzonitrile
PubChem CID122178687
Molecular FormulaC23H21Cl2NO4S
Molecular Weight478.40 g/mol
Exact Mass477.06
IUPAC Name2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(SC2=C(O)CC(c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1
InChIInChI=1S/C23H21Cl2NO4S/c1-12(2)30-19-7-6-16(24)21(22(19)25)14-8-17(27)23(18(28)9-14)31-20-10-15(29-3)5-4-13(20)11-26/h4-7,10,12,14,27H,8-9H2,1-3H3
InChIKeyZKXSUNDQARDEBL-UHFFFAOYSA-N
XLogP6.67
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 56.67
H-Bond Donors ≤ 51
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-methoxybenzonitrile?
The IUPAC name of 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-methoxybenzonitrile (CID 122178687) is 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-methoxybenzonitrile.
What is the SMILES notation for 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-methoxybenzonitrile?
The canonical SMILES for 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-methoxybenzonitrile is COc1ccc(C#N)c(SC2=C(O)CC(c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1.
What is the InChIKey of 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-methoxybenzonitrile?
The InChIKey is ZKXSUNDQARDEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4S/c1-12(2)30-19-7-6-16(24)21(22(19)25)14-8-17(27)23(18(28)9-14)31-20-10-15(29-3)5-4-13(20)11-26/h4-7,10,12,14,27H,8-9H2,1-3H3.
What are the key properties of 2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-methoxybenzonitrile?
2-[4-(2,6-dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-methoxybenzonitrile has a molecular weight of 478.40 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 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-methoxybenzonitrile is sourced from PubChem (CID 122178687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).