[5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate

C27H27NO6S — CID 23538285

IUPAC[5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
SMILES[C-]#[N+]c1ccc(-c2cc(OC)c(-c3ccc(OCC=C(C)C)c(OS(C)(=O)=O)c3)cc2OC)cc1
InChIInChI=1S/C27H27NO6S/c1-18(2)13-14-33-24-12-9-20(15-27(24)34-35(6,29)30)23-17-25(31-4)22(16-26(23)32-5)19-7-10-21(28-3)11-8-19/h7-13,15-17H,14H2,1-2,4-6H3
InChIKeyUIJIXVJLZLUMDA-UHFFFAOYSA-N
MW493.58 g/mol
LogP6.27
Rot. Bonds9

About [5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate

[5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate (PubChem CID 23538285) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is [5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
PubChem CID23538285
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name[5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
SMILES[C-]#[N+]c1ccc(-c2cc(OC)c(-c3ccc(OCC=C(C)C)c(OS(C)(=O)=O)c3)cc2OC)cc1
InChIInChI=1S/C27H27NO6S/c1-18(2)13-14-33-24-12-9-20(15-27(24)34-35(6,29)30)23-17-25(31-4)22(16-26(23)32-5)19-7-10-21(28-3)11-8-19/h7-13,15-17H,14H2,1-2,4-6H3
InChIKeyUIJIXVJLZLUMDA-UHFFFAOYSA-N
XLogP6.27
TPSA75.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-[4-(4-cyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 89362140
[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538260
[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538701
[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate
CID 23538208
[5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 20585506
[4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate
CID 23538131
2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid
CID 23538680
4-[5-methoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2-methylphenyl]phenol
CID 23539056
[2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate
CID 21049212
[5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 58863984
[2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate
CID 23538913
[4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 21049216

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
The IUPAC name of [5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate (CID 23538285) is [5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate.
What is the SMILES notation for [5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
The canonical SMILES for [5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate is [C-]#[N+]c1ccc(-c2cc(OC)c(-c3ccc(OCC=C(C)C)c(OS(C)(=O)=O)c3)cc2OC)cc1.
What is the InChIKey of [5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
The InChIKey is UIJIXVJLZLUMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-18(2)13-14-33-24-12-9-20(15-27(24)34-35(6,29)30)23-17-25(31-4)22(16-26(23)32-5)19-7-10-21(28-3)11-8-19/h7-13,15-17H,14H2,1-2,4-6H3.
What are the key properties of [5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
[5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate has a molecular weight of 493.58 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate is sourced from PubChem (CID 23538285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).