[4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid

C27H21B3O12 — CID 11398963

IUPAC[4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid
SMILESO=C(Oc1cc(OC(=O)c2ccc(B(O)O)cc2)cc(OC(=O)c2ccc(B(O)O)cc2)c1)c1ccc(B(O)O)cc1
InChIInChI=1S/C27H21B3O12/c31-25(16-1-7-19(8-2-16)28(34)35)40-22-13-23(41-26(32)17-3-9-20(10-4-17)29(36)37)15-24(14-22)42-27(33)18-5-11-21(12-6-18)30(38)39/h1-15,34-39H
InChIKeyHWDLPJAVFIORKW-UHFFFAOYSA-N
MW569.89 g/mol
LogP-1.62
Rot. Bonds9

About [4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid

[4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid (PubChem CID 11398963) has the molecular formula C27H21B3O12 and a molecular weight of 569.89 g/mol. Its IUPAC name is [4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid
PubChem CID11398963
Molecular FormulaC27H21B3O12
Molecular Weight569.89 g/mol
Exact Mass570.13
IUPAC Name[4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid
SMILESO=C(Oc1cc(OC(=O)c2ccc(B(O)O)cc2)cc(OC(=O)c2ccc(B(O)O)cc2)c1)c1ccc(B(O)O)cc1
InChIInChI=1S/C27H21B3O12/c31-25(16-1-7-19(8-2-16)28(34)35)40-22-13-23(41-26(32)17-3-9-20(10-4-17)29(36)37)15-24(14-22)42-27(33)18-5-11-21(12-6-18)30(38)39/h1-15,34-39H
InChIKeyHWDLPJAVFIORKW-UHFFFAOYSA-N
XLogP-1.62
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.89
LogP ≤ 5-1.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid
CID 140945654
[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
CID 11294895
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid
CID 159313804
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
CID 118041943
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
[5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid
CID 11399146
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]boronic acid
CID 133059658
phosphane;(3,4,5-trifluorophenyl) 4-hydroxybenzoate
CID 159509262
[4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid
CID 140945661

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid?
The IUPAC name of [4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid (CID 11398963) is [4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid.
What is the SMILES notation for [4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid?
The canonical SMILES for [4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid is O=C(Oc1cc(OC(=O)c2ccc(B(O)O)cc2)cc(OC(=O)c2ccc(B(O)O)cc2)c1)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid?
The InChIKey is HWDLPJAVFIORKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21B3O12/c31-25(16-1-7-19(8-2-16)28(34)35)40-22-13-23(41-26(32)17-3-9-20(10-4-17)29(36)37)15-24(14-22)42-27(33)18-5-11-21(12-6-18)30(38)39/h1-15,34-39H.
What are the key properties of [4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid?
[4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid has a molecular weight of 569.89 g/mol, XLogP of -1.62, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid is sourced from PubChem (CID 11398963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).