[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate

C24H21NO4S — CID 126078511

IUPAC[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21NO4S/c1-3-28-24-16-19(15-21(17-25)20-7-5-4-6-8-20)11-14-23(24)29-30(26,27)22-12-9-18(2)10-13-22/h4-16H,3H2,1-2H3/b21-15+
InChIKeyIQRSFGLLMCQVOY-RCCKNPSSSA-N
MW419.50 g/mol
LogP5.23
Rot. Bonds7

About [4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate

[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 126078511) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
PubChem CID126078511
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21NO4S/c1-3-28-24-16-19(15-21(17-25)20-7-5-4-6-8-20)11-14-23(24)29-30(26,27)22-12-9-18(2)10-13-22/h4-16H,3H2,1-2H3/b21-15+
InChIKeyIQRSFGLLMCQVOY-RCCKNPSSSA-N
XLogP5.23
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid
CID 6210247
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate
CID 126079135
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate
CID 126048871
[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 4-methylbenzenesulfonate
CID 2288717
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
(E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375094
(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214040

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate (CID 126078511) is [4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate is CCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is IQRSFGLLMCQVOY-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-3-28-24-16-19(15-21(17-25)20-7-5-4-6-8-20)11-14-23(24)29-30(26,27)22-12-9-18(2)10-13-22/h4-16H,3H2,1-2H3/b21-15+.
What are the key properties of [4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 419.50 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126078511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).