ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate

C32H38O11S2 — CID 23539272

IUPACethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate
SMILESCCOC(=O)CCc1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1
InChIInChI=1S/C32H38O11S2/c1-8-40-30(33)16-14-25-31(23-11-15-27(41-18-17-21(2)3)28(19-23)43-45(7,36)37)29(38-4)20-26(32(25)39-5)22-9-12-24(13-10-22)42-44(6,34)35/h9-13,15,17,19-20H,8,14,16,18H2,1-7H3
InChIKeyVLZJPYDXEXSEQN-UHFFFAOYSA-N
MW662.78 g/mol
LogP5.56
Rot. Bonds15

About ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate

ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate (PubChem CID 23539272) has the molecular formula C32H38O11S2 and a molecular weight of 662.78 g/mol. Its IUPAC name is ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate
PubChem CID23539272
Molecular FormulaC32H38O11S2
Molecular Weight662.78 g/mol
Exact Mass662.19
IUPAC Nameethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate
SMILESCCOC(=O)CCc1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1
InChIInChI=1S/C32H38O11S2/c1-8-40-30(33)16-14-25-31(23-11-15-27(41-18-17-21(2)3)28(19-23)43-45(7,36)37)29(38-4)20-26(32(25)39-5)22-9-12-24(13-10-22)42-44(6,34)35/h9-13,15,17,19-20H,8,14,16,18H2,1-7H3
InChIKeyVLZJPYDXEXSEQN-UHFFFAOYSA-N
XLogP5.56
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate (CID 23539272) is ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate is CCOC(=O)CCc1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1.
What is the InChIKey of ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate?
The InChIKey is VLZJPYDXEXSEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O11S2/c1-8-40-30(33)16-14-25-31(23-11-15-27(41-18-17-21(2)3)28(19-23)43-45(7,36)37)29(38-4)20-26(32(25)39-5)22-9-12-24(13-10-22)42-44(6,34)35/h9-13,15,17,19-20H,8,14,16,18H2,1-7H3.
What are the key properties of ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate?
ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate has a molecular weight of 662.78 g/mol, XLogP of 5.56, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate is sourced from PubChem (CID 23539272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).