[3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid

C24H25BO4 — CID 164810567

IUPAC[3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid
SMILESCC/C(=C(/c1ccccc1)c1cc(OC)cc(B(O)O)c1)c1ccc(OC)cc1
InChIInChI=1S/C24H25BO4/c1-4-23(17-10-12-21(28-2)13-11-17)24(18-8-6-5-7-9-18)19-14-20(25(26)27)16-22(15-19)29-3/h5-16,26-27H,4H2,1-3H3/b24-23+
InChIKeyLGCBYINKMANXCK-WCWDXBQESA-N
MW388.27 g/mol
LogP3.75
Rot. Bonds7

About [3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid

[3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid (PubChem CID 164810567) has the molecular formula C24H25BO4 and a molecular weight of 388.27 g/mol. Its IUPAC name is [3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid
PubChem CID164810567
Molecular FormulaC24H25BO4
Molecular Weight388.27 g/mol
Exact Mass388.18
IUPAC Name[3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid
SMILESCC/C(=C(/c1ccccc1)c1cc(OC)cc(B(O)O)c1)c1ccc(OC)cc1
InChIInChI=1S/C24H25BO4/c1-4-23(17-10-12-21(28-2)13-11-17)24(18-8-6-5-7-9-18)19-14-20(25(26)27)16-22(15-19)29-3/h5-16,26-27H,4H2,1-3H3/b24-23+
InChIKeyLGCBYINKMANXCK-WCWDXBQESA-N
XLogP3.75
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098
(E)-3-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enal
CID 89258153
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
5-[(Z)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]-1H-indazole
CID 141327784
6,6-bis(4-methoxyphenyl)-5-phenylhex-5-enenitrile
CID 101266071
5-methoxy-3-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]-1H-indole
CID 3357216
4-[1-(4-aminophenyl)-2-phenylbut-1-enyl]aniline
CID 72701917
1-[(E)-1,2-diphenylbut-1-enyl]-4-methylbenzene;ethane
CID 143267176
4-[(Z)-1-[4-(2,2-dimethoxyethoxy)phenyl]-2-phenylbut-1-enyl]phenol;ethane
CID 143870397

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid?
The IUPAC name of [3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid (CID 164810567) is [3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid.
What is the SMILES notation for [3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid?
The canonical SMILES for [3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid is CC/C(=C(/c1ccccc1)c1cc(OC)cc(B(O)O)c1)c1ccc(OC)cc1.
What is the InChIKey of [3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid?
The InChIKey is LGCBYINKMANXCK-WCWDXBQESA-N. The full InChI is InChI=1S/C24H25BO4/c1-4-23(17-10-12-21(28-2)13-11-17)24(18-8-6-5-7-9-18)19-14-20(25(26)27)16-22(15-19)29-3/h5-16,26-27H,4H2,1-3H3/b24-23+.
What are the key properties of [3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid?
[3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid has a molecular weight of 388.27 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid is sourced from PubChem (CID 164810567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).