methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate

C19H20O4S2 — CID 7706301

IUPACmethyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C3SCCS3)cc2OC)cc1
InChIInChI=1S/C19H20O4S2/c1-21-17-11-15(19-24-9-10-25-19)7-8-16(17)23-12-13-3-5-14(6-4-13)18(20)22-2/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyJIGUXZLNPSZZIJ-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.54
Rot. Bonds6

About methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate

methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate (PubChem CID 7706301) has the molecular formula C19H20O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate
PubChem CID7706301
Molecular FormulaC19H20O4S2
Molecular Weight376.50 g/mol
Exact Mass376.08
IUPAC Namemethyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C3SCCS3)cc2OC)cc1
InChIInChI=1S/C19H20O4S2/c1-21-17-11-15(19-24-9-10-25-19)7-8-16(17)23-12-13-3-5-14(6-4-13)18(20)22-2/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyJIGUXZLNPSZZIJ-UHFFFAOYSA-N
XLogP4.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]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

1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone
CID 7706623
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate
CID 7992826
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 7706642
ethyl (4S)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41056647
methyl 4-[[4-(difluoromethoxy)phenyl]methoxy]-3-methoxybenzoate
CID 60558779
methyl 3-methoxy-4-(pyridin-4-ylmethoxy)benzoate
CID 16785387
(3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 9095580
methyl 4-[[4-(5-benzoyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]methyl]benzoate
CID 3419495
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26216165
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate
CID 22110365

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate (CID 7706301) is methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(C3SCCS3)cc2OC)cc1.
What is the InChIKey of methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate?
The InChIKey is JIGUXZLNPSZZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S2/c1-21-17-11-15(19-24-9-10-25-19)7-8-16(17)23-12-13-3-5-14(6-4-13)18(20)22-2/h3-8,11,19H,9-10,12H2,1-2H3.
What are the key properties of methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate?
methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate has a molecular weight of 376.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate is sourced from PubChem (CID 7706301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).