[4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid

C21H14BNO7 — CID 140945654

IUPAC[4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid
SMILESN#COc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(B(O)O)cc3)cc2)cc1
InChIInChI=1S/C21H14BNO7/c23-13-28-17-7-1-14(2-8-17)20(24)29-18-9-3-15(4-10-18)21(25)30-19-11-5-16(6-12-19)22(26)27/h1-12,26-27H
InChIKeyMSLCFKWFCBEFCZ-UHFFFAOYSA-N
MW403.16 g/mol
LogP1.66
Rot. Bonds6

About [4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid

[4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid (PubChem CID 140945654) has the molecular formula C21H14BNO7 and a molecular weight of 403.16 g/mol. Its IUPAC name is [4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid
PubChem CID140945654
Molecular FormulaC21H14BNO7
Molecular Weight403.16 g/mol
Exact Mass403.09
IUPAC Name[4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid
SMILESN#COc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(B(O)O)cc3)cc2)cc1
InChIInChI=1S/C21H14BNO7/c23-13-28-17-7-1-14(2-8-17)20(24)29-18-9-3-15(4-10-18)21(25)30-19-11-5-16(6-12-19)22(26)27/h1-12,26-27H
InChIKeyMSLCFKWFCBEFCZ-UHFFFAOYSA-N
XLogP1.66
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate
CID 23373872
[4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid
CID 11398963
methyl 4-cyanatobenzoate
CID 54315897
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid
CID 159313804
bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate
CID 71341826
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
(2-methoxy-2-oxoethyl) 4-cyanatobenzoate
CID 58566933
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid?
The IUPAC name of [4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid (CID 140945654) is [4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid.
What is the SMILES notation for [4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid?
The canonical SMILES for [4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid is N#COc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(B(O)O)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid?
The InChIKey is MSLCFKWFCBEFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BNO7/c23-13-28-17-7-1-14(2-8-17)20(24)29-18-9-3-15(4-10-18)21(25)30-19-11-5-16(6-12-19)22(26)27/h1-12,26-27H.
What are the key properties of [4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid?
[4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid has a molecular weight of 403.16 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid is sourced from PubChem (CID 140945654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).