[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate

C27H22O8 — CID 129081661

IUPAC[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C27H22O8/c1-3-17-31-21-9-5-19(6-10-21)26(29)34-23-11-7-20(8-12-23)27(30)35-24-15-13-22(14-16-24)32-18-33-25(28)4-2/h3-16H,1-2,17-18H2
InChIKeyUGMQBSCVSGTBSR-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.76
Rot. Bonds11

About [4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate

[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate (PubChem CID 129081661) has the molecular formula C27H22O8 and a molecular weight of 474.47 g/mol. Its IUPAC name is [4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
PubChem CID129081661
Molecular FormulaC27H22O8
Molecular Weight474.47 g/mol
Exact Mass474.13
IUPAC Name[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C27H22O8/c1-3-17-31-21-9-5-19(6-10-21)26(29)34-23-11-7-20(8-12-23)27(30)35-24-15-13-22(14-16-24)32-18-33-25(28)4-2/h3-16H,1-2,17-18H2
InChIKeyUGMQBSCVSGTBSR-UHFFFAOYSA-N
XLogP4.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate
CID 58471406
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
[4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118135056
[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
[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-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate?
The IUPAC name of [4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate (CID 129081661) is [4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate.
What is the SMILES notation for [4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate?
The canonical SMILES for [4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCOC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate?
The InChIKey is UGMQBSCVSGTBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O8/c1-3-17-31-21-9-5-19(6-10-21)26(29)34-23-11-7-20(8-12-23)27(30)35-24-15-13-22(14-16-24)32-18-33-25(28)4-2/h3-16H,1-2,17-18H2.
What are the key properties of [4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate?
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate has a molecular weight of 474.47 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate is sourced from PubChem (CID 129081661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).