2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate

C23H18Cl2O4S — CID 70565985

IUPAC2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate
SMILESCC(Oc1ccc2c(c1)oc1cc(Cl)ccc12)C(=O)OCCSc1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2O4S/c1-14(23(26)27-10-11-30-18-6-2-15(24)3-7-18)28-17-5-9-20-19-8-4-16(25)12-21(19)29-22(20)13-17/h2-9,12-14H,10-11H2,1H3
InChIKeyAJUNRIMFNYHQGU-UHFFFAOYSA-N
MW461.37 g/mol
LogP7.00
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate

2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate (PubChem CID 70565985) has the molecular formula C23H18Cl2O4S and a molecular weight of 461.37 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate
PubChem CID70565985
Molecular FormulaC23H18Cl2O4S
Molecular Weight461.37 g/mol
Exact Mass460.03
IUPAC Name2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate
SMILESCC(Oc1ccc2c(c1)oc1cc(Cl)ccc12)C(=O)OCCSc1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2O4S/c1-14(23(26)27-10-11-30-18-6-2-15(24)3-7-18)28-17-5-9-20-19-8-4-16(25)12-21(19)29-22(20)13-17/h2-9,12-14H,10-11H2,1H3
InChIKeyAJUNRIMFNYHQGU-UHFFFAOYSA-N
XLogP7.00
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate?
The IUPAC name of 2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate (CID 70565985) is 2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate is CC(Oc1ccc2c(c1)oc1cc(Cl)ccc12)C(=O)OCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate?
The InChIKey is AJUNRIMFNYHQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2O4S/c1-14(23(26)27-10-11-30-18-6-2-15(24)3-7-18)28-17-5-9-20-19-8-4-16(25)12-21(19)29-22(20)13-17/h2-9,12-14H,10-11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate?
2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate has a molecular weight of 461.37 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylethyl 2-(7-chlorodibenzofuran-3-yl)oxypropanoate is sourced from PubChem (CID 70565985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).