(3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate

C20H22O5S2 — CID 9095580

IUPAC(3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESCOc1cc(COC(=O)c2ccc(C3SCCS3)cc2)cc(OC)c1OC
InChIInChI=1S/C20H22O5S2/c1-22-16-10-13(11-17(23-2)18(16)24-3)12-25-19(21)14-4-6-15(7-5-14)20-26-8-9-27-20/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKeyOIWQLDXXAJDBGT-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.55
Rot. Bonds7

About (3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate

(3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 9095580) has the molecular formula C20H22O5S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID9095580
Molecular FormulaC20H22O5S2
Molecular Weight406.53 g/mol
Exact Mass406.09
IUPAC Name(3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESCOc1cc(COC(=O)c2ccc(C3SCCS3)cc2)cc(OC)c1OC
InChIInChI=1S/C20H22O5S2/c1-22-16-10-13(11-17(23-2)18(16)24-3)12-25-19(21)14-4-6-15(7-5-14)20-26-8-9-27-20/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKeyOIWQLDXXAJDBGT-UHFFFAOYSA-N
XLogP4.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3,4,5-trimethoxyphenyl)methyl 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

(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
CID 9244590
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8536807
methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate
CID 7744319
(3,4,5-trimethoxyphenyl)methyl 3,4-diethoxybenzoate
CID 9095626
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749
(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553
(3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
CID 68802601
(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate
CID 18150581
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
CID 32877640
(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
CID 9095593
1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone
CID 7706623
4-(1,3-dithiolan-2-yl)-N-methoxybenzamide
CID 27745104

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate (CID 9095580) is (3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate is COc1cc(COC(=O)c2ccc(C3SCCS3)cc2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is OIWQLDXXAJDBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S2/c1-22-16-10-13(11-17(23-2)18(16)24-3)12-25-19(21)14-4-6-15(7-5-14)20-26-8-9-27-20/h4-7,10-11,20H,8-9,12H2,1-3H3.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
(3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 406.53 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 9095580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).