2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate

C25H26O7 — CID 58370779

IUPAC2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
SMILESC=C(C)C(=O)COc1ccc(CCOC(=O)c2ccc(OCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C25H26O7/c1-17(2)23(26)15-30-21-9-5-19(6-10-21)13-14-29-25(28)20-7-11-22(12-8-20)31-16-32-24(27)18(3)4/h5-12H,1,3,13-16H2,2,4H3
InChIKeyIHSRTSYIXKWKST-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.07
Rot. Bonds12

About 2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate

2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate (PubChem CID 58370779) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
PubChem CID58370779
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
SMILESC=C(C)C(=O)COc1ccc(CCOC(=O)c2ccc(OCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C25H26O7/c1-17(2)23(26)15-30-21-9-5-19(6-10-21)13-14-29-25(28)20-7-11-22(12-8-20)31-16-32-24(27)18(3)4/h5-12H,1,3,13-16H2,2,4H3
InChIKeyIHSRTSYIXKWKST-UHFFFAOYSA-N
XLogP4.07
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 130417195
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
[4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
CID 160947336
[(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 89210884
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 22976565
2-(4-prop-1-en-2-ylphenyl)ethyl 4-prop-1-en-2-ylbenzoate
CID 162070646
[4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate
CID 58471671
(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 118027469
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
CID 129197731
(3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360237
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 130395135

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The IUPAC name of 2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate (CID 58370779) is 2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for 2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for 2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate is C=C(C)C(=O)COc1ccc(CCOC(=O)c2ccc(OCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The InChIKey is IHSRTSYIXKWKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O7/c1-17(2)23(26)15-30-21-9-5-19(6-10-21)13-14-29-25(28)20-7-11-22(12-8-20)31-16-32-24(27)18(3)4/h5-12H,1,3,13-16H2,2,4H3.
What are the key properties of 2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate has a molecular weight of 438.48 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 58370779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).