[4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate

C24H20O4S2 — CID 18228432

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate
SMILESO=C(COc1ccc(C(=O)c2ccccc2)cc1)Oc1ccc(C2SCCS2)cc1
InChIInChI=1S/C24H20O4S2/c25-22(28-21-12-8-19(9-13-21)24-29-14-15-30-24)16-27-20-10-6-18(7-11-20)23(26)17-4-2-1-3-5-17/h1-13,24H,14-16H2
InChIKeyFZLORMDTJTWJNZ-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.38
Rot. Bonds7

About [4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate

[4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate (PubChem CID 18228432) has the molecular formula C24H20O4S2 and a molecular weight of 436.55 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate
PubChem CID18228432
Molecular FormulaC24H20O4S2
Molecular Weight436.55 g/mol
Exact Mass436.08
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate
SMILESO=C(COc1ccc(C(=O)c2ccccc2)cc1)Oc1ccc(C2SCCS2)cc1
InChIInChI=1S/C24H20O4S2/c25-22(28-21-12-8-19(9-13-21)24-29-14-15-30-24)16-27-20-10-6-18(7-11-20)23(26)17-4-2-1-3-5-17/h1-13,24H,14-16H2
InChIKeyFZLORMDTJTWJNZ-UHFFFAOYSA-N
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl) 2-pyridin-4-yloxyacetate
CID 23732050
methyl 4-[2-(4-benzoylphenoxy)acetyl]oxybenzoate
CID 8001541
(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate
CID 23828217
naphthalen-2-yl 2-(4-benzoylphenoxy)acetate
CID 7926828
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
[4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate
CID 55380553
(3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate
CID 8751820
1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone
CID 3947645
ethenyl 2-(4-benzoylphenoxy)acetate
CID 154092320
(2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
CID 9110820
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
(4-benzoylphenyl) 2-aminoacetate
CID 174837870

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate (CID 18228432) is [4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate is O=C(COc1ccc(C(=O)c2ccccc2)cc1)Oc1ccc(C2SCCS2)cc1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate?
The InChIKey is FZLORMDTJTWJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4S2/c25-22(28-21-12-8-19(9-13-21)24-29-14-15-30-24)16-27-20-10-6-18(7-11-20)23(26)17-4-2-1-3-5-17/h1-13,24H,14-16H2.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate?
[4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate has a molecular weight of 436.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate is sourced from PubChem (CID 18228432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).