[4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate

C26H18N2O6S — CID 126315882

IUPAC[4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
SMILESCOc1cc(/C=C(\C#N)c2cccc3ccccc23)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H18N2O6S/c1-33-25-16-18(15-20(17-27)22-10-6-8-19-7-2-3-9-21(19)22)13-14-24(25)34-35(31,32)26-12-5-4-11-23(26)28(29)30/h2-16H,1H3/b20-15+
InChIKeyLTVKHZMAPFRNAK-HMMYKYKNSA-N
MW486.51 g/mol
LogP5.59
Rot. Bonds7

About [4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate

[4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (PubChem CID 126315882) has the molecular formula C26H18N2O6S and a molecular weight of 486.51 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
PubChem CID126315882
Molecular FormulaC26H18N2O6S
Molecular Weight486.51 g/mol
Exact Mass486.09
IUPAC Name[4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
SMILESCOc1cc(/C=C(\C#N)c2cccc3ccccc23)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H18N2O6S/c1-33-25-16-18(15-20(17-27)22-10-6-8-19-7-2-3-9-21(19)22)13-14-24(25)34-35(31,32)26-12-5-4-11-23(26)28(29)30/h2-16H,1H3/b20-15+
InChIKeyLTVKHZMAPFRNAK-HMMYKYKNSA-N
XLogP5.59
TPSA119.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2431849
(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
CID 26942322
(E)-2-(2-fluorophenyl)-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 124548966
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35300425
[2-methoxy-4-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2272447
[2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2287318
[2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate
CID 165340863
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
[2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2891035
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39114453
[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 2272404
[4-[(Z)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate
CID 170912696

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (CID 126315882) is [4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate is COc1cc(/C=C(\C#N)c2cccc3ccccc23)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
The InChIKey is LTVKHZMAPFRNAK-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H18N2O6S/c1-33-25-16-18(15-20(17-27)22-10-6-8-19-7-2-3-9-21(19)22)13-14-24(25)34-35(31,32)26-12-5-4-11-23(26)28(29)30/h2-16H,1H3/b20-15+.
What are the key properties of [4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
[4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate has a molecular weight of 486.51 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 126315882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).