[4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid

C34H54B2O8 — CID 23302151

IUPAC[4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid
SMILESCC(C)CCOc1cc(B(O)O)c(OCCC(C)C)cc1/C=C/c1cc(OCCC(C)C)c(B(O)O)cc1OCCC(C)C
InChIInChI=1S/C34H54B2O8/c1-23(2)11-15-41-31-21-29(35(37)38)33(43-17-13-25(5)6)19-27(31)9-10-28-20-34(44-18-14-26(7)8)30(36(39)40)22-32(28)42-16-12-24(3)4/h9-10,19-26,37-40H,11-18H2,1-8H3/b10-9+
InChIKeyHUANVKQAJLUMDM-MDZDMXLPSA-N
MW612.42 g/mol
LogP4.92
Rot. Bonds20

About [4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid

[4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid (PubChem CID 23302151) has the molecular formula C34H54B2O8 and a molecular weight of 612.42 g/mol. Its IUPAC name is [4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid
PubChem CID23302151
Molecular FormulaC34H54B2O8
Molecular Weight612.42 g/mol
Exact Mass612.40
IUPAC Name[4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid
SMILESCC(C)CCOc1cc(B(O)O)c(OCCC(C)C)cc1/C=C/c1cc(OCCC(C)C)c(B(O)O)cc1OCCC(C)C
InChIInChI=1S/C34H54B2O8/c1-23(2)11-15-41-31-21-29(35(37)38)33(43-17-13-25(5)6)19-27(31)9-10-28-20-34(44-18-14-26(7)8)30(36(39)40)22-32(28)42-16-12-24(3)4/h9-10,19-26,37-40H,11-18H2,1-8H3/b10-9+
InChIKeyHUANVKQAJLUMDM-MDZDMXLPSA-N
XLogP4.92
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.42
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde
CID 59245474
[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid
CID 104706043
4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
CID 102037476
1,2-dibromo-4,5-bis(3-methylbutoxy)benzene
CID 69302382
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 107699412
4-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 61060048
3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76905044
1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 58908179
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
2-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]guanidine
CID 168592723

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid?
The IUPAC name of [4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid (CID 23302151) is [4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid.
What is the SMILES notation for [4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid?
The canonical SMILES for [4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid is CC(C)CCOc1cc(B(O)O)c(OCCC(C)C)cc1/C=C/c1cc(OCCC(C)C)c(B(O)O)cc1OCCC(C)C.
What is the InChIKey of [4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid?
The InChIKey is HUANVKQAJLUMDM-MDZDMXLPSA-N. The full InChI is InChI=1S/C34H54B2O8/c1-23(2)11-15-41-31-21-29(35(37)38)33(43-17-13-25(5)6)19-27(31)9-10-28-20-34(44-18-14-26(7)8)30(36(39)40)22-32(28)42-16-12-24(3)4/h9-10,19-26,37-40H,11-18H2,1-8H3/b10-9+.
What are the key properties of [4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid?
[4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid has a molecular weight of 612.42 g/mol, XLogP of 4.92, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid is sourced from PubChem (CID 23302151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).