[2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate

C29H34O8S — CID 21049212

IUPAC[2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate
SMILESCCOc1cc(-c2c(OC)cc(-c3ccc(OC)cc3)c(OC)c2OS(C)(=O)=O)ccc1OCC=C(C)C
InChIInChI=1S/C29H34O8S/c1-8-35-25-17-21(11-14-24(25)36-16-15-19(2)3)27-26(33-5)18-23(20-9-12-22(32-4)13-10-20)28(34-6)29(27)37-38(7,30)31/h9-15,17-18H,8,16H2,1-7H3
InChIKeyXLIITQYKNSEULB-UHFFFAOYSA-N
MW542.65 g/mol
LogP6.13
Rot. Bonds12

About [2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate

[2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate (PubChem CID 21049212) has the molecular formula C29H34O8S and a molecular weight of 542.65 g/mol. Its IUPAC name is [2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate
PubChem CID21049212
Molecular FormulaC29H34O8S
Molecular Weight542.65 g/mol
Exact Mass542.20
IUPAC Name[2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate
SMILESCCOc1cc(-c2c(OC)cc(-c3ccc(OC)cc3)c(OC)c2OS(C)(=O)=O)ccc1OCC=C(C)C
InChIInChI=1S/C29H34O8S/c1-8-35-25-17-21(11-14-24(25)36-16-15-19(2)3)27-26(33-5)18-23(20-9-12-22(32-4)13-10-20)28(34-6)29(27)37-38(7,30)31/h9-15,17-18H,8,16H2,1-7H3
InChIKeyXLIITQYKNSEULB-UHFFFAOYSA-N
XLogP6.13
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538260
[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate
CID 23538208
[4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate
CID 23538131
[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538701
[2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate
CID 23538913
ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate
CID 23539272
[4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 21049216
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538349
[4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538359
[4-[4-[4-[(2Z)-2-amino-2-hydroxyiminoethoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538512
[4-[4-[4-(2-hydrazinyl-2-oxoethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538494
[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate
CID 23538931

Frequently Asked Questions

What is the IUPAC name of [2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate?
The IUPAC name of [2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate (CID 21049212) is [2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate.
What is the SMILES notation for [2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate?
The canonical SMILES for [2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate is CCOc1cc(-c2c(OC)cc(-c3ccc(OC)cc3)c(OC)c2OS(C)(=O)=O)ccc1OCC=C(C)C.
What is the InChIKey of [2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate?
The InChIKey is XLIITQYKNSEULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O8S/c1-8-35-25-17-21(11-14-24(25)36-16-15-19(2)3)27-26(33-5)18-23(20-9-12-22(32-4)13-10-20)28(34-6)29(27)37-38(7,30)31/h9-15,17-18H,8,16H2,1-7H3.
What are the key properties of [2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate?
[2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate has a molecular weight of 542.65 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate is sourced from PubChem (CID 21049212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).