[4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate

C22H20O8 — CID 118135056

IUPAC[4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)COCOc1ccc(OC(=O)c2ccc(OCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C22H20O8/c1-3-17(23)13-26-14-27-19-9-11-20(12-10-19)30-22(25)16-5-7-18(8-6-16)28-15-29-21(24)4-2/h3-12H,1-2,13-15H2
InChIKeyLQVCOCMZXYSXLR-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.08
Rot. Bonds12

About [4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate

[4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 118135056) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is [4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name[4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
PubChem CID118135056
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name[4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)COCOc1ccc(OC(=O)c2ccc(OCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C22H20O8/c1-3-17(23)13-26-14-27-19-9-11-20(12-10-19)30-22(25)16-5-7-18(8-6-16)28-15-29-21(24)4-2/h3-12H,1-2,13-15H2
InChIKeyLQVCOCMZXYSXLR-UHFFFAOYSA-N
XLogP3.08
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid
CID 159313804
[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59702743
[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 88975182
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59747419
[4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate
CID 58471406
[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 59181099

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate?
The IUPAC name of [4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate (CID 118135056) is [4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for [4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for [4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)COCOc1ccc(OC(=O)c2ccc(OCOC(=O)C=C)cc2)cc1.
What is the InChIKey of [4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate?
The InChIKey is LQVCOCMZXYSXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O8/c1-3-17(23)13-26-14-27-19-9-11-20(12-10-19)30-22(25)16-5-7-18(8-6-16)28-15-29-21(24)4-2/h3-12H,1-2,13-15H2.
What are the key properties of [4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate?
[4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 412.39 g/mol, XLogP of 3.08, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 118135056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).