1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene

C24H23NO7S — CID 158675988

IUPAC1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene
SMILESCOc1cc(/C=C\c2ccccc2CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C24H23NO7S/c1-30-22-14-17(15-23(31-2)24(22)32-3)8-9-18-6-4-5-7-19(18)16-33(28,29)21-12-10-20(11-13-21)25(26)27/h4-15H,16H2,1-3H3/b9-8-
InChIKeyJNVXQUMXAQMWTJ-HJWRWDBZSA-N
MW469.52 g/mol
LogP4.76
Rot. Bonds9

About 1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene

1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene (PubChem CID 158675988) has the molecular formula C24H23NO7S and a molecular weight of 469.52 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene
PubChem CID158675988
Molecular FormulaC24H23NO7S
Molecular Weight469.52 g/mol
Exact Mass469.12
IUPAC Name1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene
SMILESCOc1cc(/C=C\c2ccccc2CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C24H23NO7S/c1-30-22-14-17(15-23(31-2)24(22)32-3)8-9-18-6-4-5-7-19(18)16-33(28,29)21-12-10-20(11-13-21)25(26)27/h4-15H,16H2,1-3H3/b9-8-
InChIKeyJNVXQUMXAQMWTJ-HJWRWDBZSA-N
XLogP4.76
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.76
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline
CID 162078157
5-[(Z)-2-[2-[(4-chlorophenyl)sulfonylmethyl]phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 158675985
1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 158056126
5-[(Z)-2-[2-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 162078160
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
4-[(4-chlorophenyl)sulfonylmethyl]-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 159528223
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]phenol
CID 159313001
1-methoxy-2,3-dinitro-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 24854190
1,2-dimethoxy-4-[2-[3-[2-(2-nitrophenyl)ethenyl]-5-[2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 154194561
4-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 157346582
1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(2-nitrophenyl)methoxy]phenyl]ethenyl]benzene
CID 58864026
1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036138

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene (CID 158675988) is 1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene is COc1cc(/C=C\c2ccccc2CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene?
The InChIKey is JNVXQUMXAQMWTJ-HJWRWDBZSA-N. The full InChI is InChI=1S/C24H23NO7S/c1-30-22-14-17(15-23(31-2)24(22)32-3)8-9-18-6-4-5-7-19(18)16-33(28,29)21-12-10-20(11-13-21)25(26)27/h4-15H,16H2,1-3H3/b9-8-.
What are the key properties of 1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene?
1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene has a molecular weight of 469.52 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene is sourced from PubChem (CID 158675988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).