4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione

C29H26O4S — CID 3008217

IUPAC4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26O4S/c30-16-17-33-20-26-28(32)19-27(31)25(29(26)34-23-14-8-3-9-15-23)18-24(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,18,26,30H,16-17,19-20H2
InChIKeyDBXCBZBSOYSKQW-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.33
Rot. Bonds9

About 4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione

4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008217) has the molecular formula C29H26O4S and a molecular weight of 470.59 g/mol. Its IUPAC name is 4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008217
Molecular FormulaC29H26O4S
Molecular Weight470.59 g/mol
Exact Mass470.16
IUPAC Name4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26O4S/c30-16-17-33-20-26-28(32)19-27(31)25(29(26)34-23-14-8-3-9-15-23)18-24(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,18,26,30H,16-17,19-20H2
InChIKeyDBXCBZBSOYSKQW-UHFFFAOYSA-N
XLogP5.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008217) is 4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is O=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is DBXCBZBSOYSKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O4S/c30-16-17-33-20-26-28(32)19-27(31)25(29(26)34-23-14-8-3-9-15-23)18-24(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,18,26,30H,16-17,19-20H2.
What are the key properties of 4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 470.59 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).