1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene

C26H28O5S — CID 142713660

IUPAC1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene
SMILESCOc1cc(/C=C/c2ccc(OCCCS(=O)(=O)Cc3ccccc3)cc2)cc(OC)c1
InChIInChI=1S/C26H28O5S/c1-29-25-17-23(18-26(19-25)30-2)10-9-21-11-13-24(14-12-21)31-15-6-16-32(27,28)20-22-7-4-3-5-8-22/h3-5,7-14,17-19H,6,15-16,20H2,1-2H3/b10-9+
InChIKeyLCRJYSUZYSNICC-MDZDMXLPSA-N
MW452.57 g/mol
LogP5.26
Rot. Bonds11

About 1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene

1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene (PubChem CID 142713660) has the molecular formula C26H28O5S and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene
PubChem CID142713660
Molecular FormulaC26H28O5S
Molecular Weight452.57 g/mol
Exact Mass452.17
IUPAC Name1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene
SMILESCOc1cc(/C=C/c2ccc(OCCCS(=O)(=O)Cc3ccccc3)cc2)cc(OC)c1
InChIInChI=1S/C26H28O5S/c1-29-25-17-23(18-26(19-25)30-2)10-9-21-11-13-24(14-12-21)31-15-6-16-32(27,28)20-22-7-4-3-5-8-22/h3-5,7-14,17-19H,6,15-16,20H2,1-2H3/b10-9+
InChIKeyLCRJYSUZYSNICC-MDZDMXLPSA-N
XLogP5.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene 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 1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene?
The IUPAC name of 1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene (CID 142713660) is 1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene.
What is the SMILES notation for 1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene?
The canonical SMILES for 1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene is COc1cc(/C=C/c2ccc(OCCCS(=O)(=O)Cc3ccccc3)cc2)cc(OC)c1.
What is the InChIKey of 1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene?
The InChIKey is LCRJYSUZYSNICC-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H28O5S/c1-29-25-17-23(18-26(19-25)30-2)10-9-21-11-13-24(14-12-21)31-15-6-16-32(27,28)20-22-7-4-3-5-8-22/h3-5,7-14,17-19H,6,15-16,20H2,1-2H3/b10-9+.
What are the key properties of 1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene?
1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene has a molecular weight of 452.57 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene is sourced from PubChem (CID 142713660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).