2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate

C34H46O10S — CID 139668888

IUPAC2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1c(OCC)cc(Sc2cc(OCC)c(OCCOC(=O)C(=C)C)c(C)c2OCC)c(OCC)c1C
InChIInChI=1S/C34H46O10S/c1-11-37-25-19-27(31(39-13-3)23(9)29(25)41-15-17-43-33(35)21(5)6)45-28-20-26(38-12-2)30(24(10)32(28)40-14-4)42-16-18-44-34(36)22(7)8/h19-20H,5,7,11-18H2,1-4,6,8-10H3
InChIKeyCRUDMICPIOPMAH-UHFFFAOYSA-N
MW646.80 g/mol
LogP7.05
Rot. Bonds20

About 2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate

2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 139668888) has the molecular formula C34H46O10S and a molecular weight of 646.80 g/mol. Its IUPAC name is 2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate
PubChem CID139668888
Molecular FormulaC34H46O10S
Molecular Weight646.80 g/mol
Exact Mass646.28
IUPAC Name2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1c(OCC)cc(Sc2cc(OCC)c(OCCOC(=O)C(=C)C)c(C)c2OCC)c(OCC)c1C
InChIInChI=1S/C34H46O10S/c1-11-37-25-19-27(31(39-13-3)23(9)29(25)41-15-17-43-33(35)21(5)6)45-28-20-26(38-12-2)30(24(10)32(28)40-14-4)42-16-18-44-34(36)22(7)8/h19-20H,5,7,11-18H2,1-4,6,8-10H3
InChIKeyCRUDMICPIOPMAH-UHFFFAOYSA-N
XLogP7.05
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,3,5,6-tetraethoxy-4-[2-[2,3,5,6-tetraethoxy-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22590229
2-(4,6-dichloro-2-ethenyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 88965217
2-ethoxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzenesulfonic acid
CID 154217964
2-(2,3-dimethylphenoxy)ethyl 2-methylprop-2-enoate
CID 151897080
2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate
CID 19799411
2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate
CID 22628637
3-(2,3-diethoxy-4-propylphenyl)propyl 2-methylprop-2-enoate
CID 151563185
2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]ethyl 2-methylprop-2-enoate
CID 157416908
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-[3-(2-methylprop-2-enoyloxy)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 135209308
ethoxybenzene;ethyl 2-methylprop-2-enoate
CID 175299667
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate
CID 10328859

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate (CID 139668888) is 2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1c(OCC)cc(Sc2cc(OCC)c(OCCOC(=O)C(=C)C)c(C)c2OCC)c(OCC)c1C.
What is the InChIKey of 2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is CRUDMICPIOPMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O10S/c1-11-37-25-19-27(31(39-13-3)23(9)29(25)41-15-17-43-33(35)21(5)6)45-28-20-26(38-12-2)30(24(10)32(28)40-14-4)42-16-18-44-34(36)22(7)8/h19-20H,5,7,11-18H2,1-4,6,8-10H3.
What are the key properties of 2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate?
2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 646.80 g/mol, XLogP of 7.05, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-diethoxy-3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfanyl-3,6-diethoxy-2-methylphenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139668888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).