[4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid

C36H33BO11 — CID 140945661

IUPAC[4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(B(O)O)cc4)cc3)c(C)c2C)cc1
InChIInChI=1S/C36H33BO11/c1-4-33(38)45-22-6-5-21-44-29-15-11-27(12-16-29)36(41)48-32-20-19-31(23(2)24(32)3)47-35(40)26-9-7-25(8-10-26)34(39)46-30-17-13-28(14-18-30)37(42)43/h4,7-20,42-43H,1,5-6,21-22H2,2-3H3
InChIKeyYSDSNLZIEQRCIL-UHFFFAOYSA-N
MW652.46 g/mol
LogP4.53
Rot. Bonds14

About [4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid

[4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid (PubChem CID 140945661) has the molecular formula C36H33BO11 and a molecular weight of 652.46 g/mol. Its IUPAC name is [4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid
PubChem CID140945661
Molecular FormulaC36H33BO11
Molecular Weight652.46 g/mol
Exact Mass652.21
IUPAC Name[4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(B(O)O)cc4)cc3)c(C)c2C)cc1
InChIInChI=1S/C36H33BO11/c1-4-33(38)45-22-6-5-21-44-29-15-11-27(12-16-29)36(41)48-32-20-19-31(23(2)24(32)3)47-35(40)26-9-7-25(8-10-26)34(39)46-30-17-13-28(14-18-30)37(42)43/h4,7-20,42-43H,1,5-6,21-22H2,2-3H3
InChIKeyYSDSNLZIEQRCIL-UHFFFAOYSA-N
XLogP4.53
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.46
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane
CID 144925495
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid
CID 159313804
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[3-tert-butyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352408
[4-[4-chloro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 18979586
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid?
The IUPAC name of [4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid (CID 140945661) is [4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid.
What is the SMILES notation for [4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid?
The canonical SMILES for [4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(B(O)O)cc4)cc3)c(C)c2C)cc1.
What is the InChIKey of [4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid?
The InChIKey is YSDSNLZIEQRCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BO11/c1-4-33(38)45-22-6-5-21-44-29-15-11-27(12-16-29)36(41)48-32-20-19-31(23(2)24(32)3)47-35(40)26-9-7-25(8-10-26)34(39)46-30-17-13-28(14-18-30)37(42)43/h4,7-20,42-43H,1,5-6,21-22H2,2-3H3.
What are the key properties of [4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid?
[4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid has a molecular weight of 652.46 g/mol, XLogP of 4.53, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid is sourced from PubChem (CID 140945661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).