[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid

C24H19BO9 — CID 159313804

IUPAC[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(B(O)O)cc3)cc2)cc1
InChIInChI=1S/C24H19BO9/c1-2-22(26)32-15-31-19-9-5-17(6-10-19)24(28)34-21-13-11-20(12-14-21)33-23(27)16-3-7-18(8-4-16)25(29)30/h2-14,29-30H,1,15H2
InChIKeyNOTRYRKYNZCSHV-UHFFFAOYSA-N
MW462.22 g/mol
LogP1.87
Rot. Bonds9

About [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid

[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid (PubChem CID 159313804) has the molecular formula C24H19BO9 and a molecular weight of 462.22 g/mol. Its IUPAC name is [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid
PubChem CID159313804
Molecular FormulaC24H19BO9
Molecular Weight462.22 g/mol
Exact Mass462.11
IUPAC Name[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(B(O)O)cc3)cc2)cc1
InChIInChI=1S/C24H19BO9/c1-2-22(26)32-15-31-19-9-5-17(6-10-19)24(28)34-21-13-11-20(12-14-21)33-23(27)16-3-7-18(8-4-16)25(29)30/h2-14,29-30H,1,15H2
InChIKeyNOTRYRKYNZCSHV-UHFFFAOYSA-N
XLogP1.87
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.22
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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)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-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118135056
[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-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid
CID 140945661
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
[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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid?
The IUPAC name of [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid (CID 159313804) is [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid.
What is the SMILES notation for [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid?
The canonical SMILES for [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(B(O)O)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid?
The InChIKey is NOTRYRKYNZCSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BO9/c1-2-22(26)32-15-31-19-9-5-17(6-10-19)24(28)34-21-13-11-20(12-14-21)33-23(27)16-3-7-18(8-4-16)25(29)30/h2-14,29-30H,1,15H2.
What are the key properties of [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid?
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid has a molecular weight of 462.22 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid is sourced from PubChem (CID 159313804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).