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

C19H21NO8S — CID 11502726

IUPAC1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C19H21NO8S/c1-25-14-10-18(27-3)15(19(11-14)28-4)7-8-29(23,24)12-13-5-6-17(26-2)16(9-13)20(21)22/h5-11H,12H2,1-4H3/b8-7+
InChIKeyXGRXGRFTLPXXAZ-BQYQJAHWSA-N
MW423.44 g/mol
LogP3.21
Rot. Bonds9

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

1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene (PubChem CID 11502726) has the molecular formula C19H21NO8S and a molecular weight of 423.44 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene
PubChem CID11502726
Molecular FormulaC19H21NO8S
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C19H21NO8S/c1-25-14-10-18(27-3)15(19(11-14)28-4)7-8-29(23,24)12-13-5-6-17(26-2)16(9-13)20(21)22/h5-11H,12H2,1-4H3/b8-7+
InChIKeyXGRXGRFTLPXXAZ-BQYQJAHWSA-N
XLogP3.21
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

(E)-2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)aniline
CID 11486204
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline
CID 11996140
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline
CID 11996431
(1E)-N-(4-Methoxy-3-nitrophenyl)-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 67318854
5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
CID 54578764
5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
CID 54578766
4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol
CID 54578995
5-[[(E)-2-(3,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
CID 54587451
1-{2-[2-(3-Methoxyphenoxy)ethoxy]ethoxy}-4-methyl-2-nitrobenzene
CID 2285732
2-fluoro-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 54576580
1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethenyl]benzene
CID 54578306
2-methoxy-5-[[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 54578535

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene?
The IUPAC name of 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene (CID 11502726) is 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene.
What is the SMILES notation for 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene?
The canonical SMILES for 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(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)methylsulfonyl]ethenyl]benzene?
The InChIKey is XGRXGRFTLPXXAZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H21NO8S/c1-25-14-10-18(27-3)15(19(11-14)28-4)7-8-29(23,24)12-13-5-6-17(26-2)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)methylsulfonyl]ethenyl]benzene?
1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene has a molecular weight of 423.44 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene is sourced from PubChem (CID 11502726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).