2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate

C25H26O6 — CID 138706883

IUPAC2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(OC(O)/C=C/c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C25H26O6/c1-17(2)24(27)29-16-15-20-7-10-21(11-8-20)30-23(26)14-9-19-5-12-22(13-6-19)31-25(28)18(3)4/h5-14,23,26H,1,3,15-16H2,2,4H3/b14-9+
InChIKeyLONOWYJIVCLSKU-NTEUORMPSA-N
MW422.48 g/mol
LogP4.24
Rot. Bonds10

About 2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate

2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 138706883) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate
PubChem CID138706883
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(OC(O)/C=C/c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C25H26O6/c1-17(2)24(27)29-16-15-20-7-10-21(11-8-20)30-23(26)14-9-19-5-12-22(13-6-19)31-25(28)18(3)4/h5-14,23,26H,1,3,15-16H2,2,4H3/b14-9+
InChIKeyLONOWYJIVCLSKU-NTEUORMPSA-N
XLogP4.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-formylphenyl)ethyl 2-methylprop-2-enoate
CID 132521284
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102431259
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
[4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
CID 160947336
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
ethane;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate;bis(2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate);[4-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]phenyl] 2-methylprop-2-enoate;2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate;(4-prop-2-enoyloxyphenyl) 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 161020570
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767
[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 155219793
[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate
CID 118976656
2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 130417195

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate (CID 138706883) is 2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc(OC(O)/C=C/c2ccc(OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is LONOWYJIVCLSKU-NTEUORMPSA-N. The full InChI is InChI=1S/C25H26O6/c1-17(2)24(27)29-16-15-20-7-10-21(11-8-20)30-23(26)14-9-19-5-12-22(13-6-19)31-25(28)18(3)4/h5-14,23,26H,1,3,15-16H2,2,4H3/b14-9+.
What are the key properties of 2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate?
2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 422.48 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 138706883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).