1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene

C19H21NO6S — CID 54578306

IUPAC1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene
SMILESCOc1cc(OC)c(/C=C/SCc2ccc(OC)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C19H21NO6S/c1-23-14-10-18(25-3)15(19(11-14)26-4)7-8-27-12-13-5-6-17(24-2)16(9-13)20(21)22/h5-11H,12H2,1-4H3/b8-7+
InChIKeyLUDRFOOMDPFNOC-BQYQJAHWSA-N
MW391.45 g/mol
LogP4.53
Rot. Bonds9

About 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene

1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene (PubChem CID 54578306) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene
PubChem CID54578306
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene
SMILESCOc1cc(OC)c(/C=C/SCc2ccc(OC)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C19H21NO6S/c1-23-14-10-18(25-3)15(19(11-14)26-4)7-8-27-12-13-5-6-17(24-2)16(9-13)20(21)22/h5-11H,12H2,1-4H3/b8-7+
InChIKeyLUDRFOOMDPFNOC-BQYQJAHWSA-N
XLogP4.53
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene?
The IUPAC name of 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene (CID 54578306) is 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene.
What is the SMILES notation for 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene?
The canonical SMILES for 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene is COc1cc(OC)c(/C=C/SCc2ccc(OC)c([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene?
The InChIKey is LUDRFOOMDPFNOC-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-23-14-10-18(25-3)15(19(11-14)26-4)7-8-27-12-13-5-6-17(24-2)16(9-13)20(21)22/h5-11H,12H2,1-4H3/b8-7+.
What are the key properties of 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene?
1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene has a molecular weight of 391.45 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene is sourced from PubChem (CID 54578306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).