2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one

C22H21Cl3O4S — CID 122178685

IUPAC2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1
InChIInChI=1S/C22H21Cl3O4S/c1-11(2)29-18-7-6-15(24)20(21(18)25)12-8-16(26)22(17(27)9-12)30-19-10-13(28-3)4-5-14(19)23/h4-7,10-12,26H,8-9H2,1-3H3
InChIKeyCPBKQXAPPGSTPJ-UHFFFAOYSA-N
MW487.83 g/mol
LogP7.45
Rot. Bonds6

About 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one

2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 122178685) has the molecular formula C22H21Cl3O4S and a molecular weight of 487.83 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID122178685
Molecular FormulaC22H21Cl3O4S
Molecular Weight487.83 g/mol
Exact Mass486.02
IUPAC Name2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1
InChIInChI=1S/C22H21Cl3O4S/c1-11(2)29-18-7-6-15(24)20(21(18)25)12-8-16(26)22(17(27)9-12)30-19-10-13(28-3)4-5-14(19)23/h4-7,10-12,26H,8-9H2,1-3H3
InChIKeyCPBKQXAPPGSTPJ-UHFFFAOYSA-N
XLogP7.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.83
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one (CID 122178685) is 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one is COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1.
What is the InChIKey of 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is CPBKQXAPPGSTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3O4S/c1-11(2)29-18-7-6-15(24)20(21(18)25)12-8-16(26)22(17(27)9-12)30-19-10-13(28-3)4-5-14(19)23/h4-7,10-12,26H,8-9H2,1-3H3.
What are the key properties of 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one?
2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 487.83 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 122178685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).