[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

C19H17FO4S2 — CID 8536807

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(C3SCCS3)cc2)cc1F
InChIInChI=1S/C19H17FO4S2/c1-23-17-7-6-14(10-15(17)20)16(21)11-24-18(22)12-2-4-13(5-3-12)19-25-8-9-26-19/h2-7,10,19H,8-9,11H2,1H3
InChIKeyPUKCLBIBOUQWQE-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.35
Rot. Bonds6

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 8536807) has the molecular formula C19H17FO4S2 and a molecular weight of 392.47 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID8536807
Molecular FormulaC19H17FO4S2
Molecular Weight392.47 g/mol
Exact Mass392.06
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(C3SCCS3)cc2)cc1F
InChIInChI=1S/C19H17FO4S2/c1-23-17-7-6-14(10-15(17)20)16(21)11-24-18(22)12-2-4-13(5-3-12)19-25-8-9-26-19/h2-7,10,19H,8-9,11H2,1H3
InChIKeyPUKCLBIBOUQWQE-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate
CID 31981645
[2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744518
[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744221
(3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 9095580
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7547952
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7547261
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7679231
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7491072
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 18193422
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8520615
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597334

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 8536807) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is COc1ccc(C(=O)COC(=O)c2ccc(C3SCCS3)cc2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is PUKCLBIBOUQWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO4S2/c1-23-17-7-6-14(10-15(17)20)16(21)11-24-18(22)12-2-4-13(5-3-12)19-25-8-9-26-19/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 392.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 8536807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).