2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate

C27H32O6 — CID 59739112

IUPAC2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)C=C)c(C)c2)cc1C
InChIInChI=1S/C27H32O6/c1-7-25(28)32-15-13-30-23-11-9-21(17-19(23)3)27(5,6)22-10-12-24(20(4)18-22)31-14-16-33-26(29)8-2/h7-12,17-18H,1-2,13-16H2,3-6H3
InChIKeyMSJWGALDZXPHTQ-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.85
Rot. Bonds12

About 2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate

2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate (PubChem CID 59739112) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
PubChem CID59739112
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)C=C)c(C)c2)cc1C
InChIInChI=1S/C27H32O6/c1-7-25(28)32-15-13-30-23-11-9-21(17-19(23)3)27(5,6)22-10-12-24(20(4)18-22)31-14-16-33-26(29)8-2/h7-12,17-18H,1-2,13-16H2,3-6H3
InChIKeyMSJWGALDZXPHTQ-UHFFFAOYSA-N
XLogP4.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,4-dimethylphenoxy)ethyl prop-2-enoate
CID 58160672
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate
CID 118331547
2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate
CID 58160674
[2-methyl-4-(2-phenylpropan-2-yl)phenyl] prop-2-enoate
CID 20820433
2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate;ethane
CID 145475606
2-[2-[4-[2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 151210127
2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate
CID 158911579
4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine
CID 142183864
5-[2-[4-tert-butyl-2-[2-(5-prop-2-enoyloxypentylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]pentyl prop-2-enoate
CID 118331575
2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
CID 4228987
[2-ethyl-4-[2-(3-ethyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 59739200

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate (CID 59739112) is 2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)C=C)c(C)c2)cc1C.
What is the InChIKey of 2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate?
The InChIKey is MSJWGALDZXPHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-7-25(28)32-15-13-30-23-11-9-21(17-19(23)3)27(5,6)22-10-12-24(20(4)18-22)31-14-16-33-26(29)8-2/h7-12,17-18H,1-2,13-16H2,3-6H3.
What are the key properties of 2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate?
2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate has a molecular weight of 452.55 g/mol, XLogP of 4.85, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 59739112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).