[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid

C18H16BNO3 — CID 155715477

IUPAC[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid
SMILESCOc1cc(/C=C/c2cnc3ccccc3c2)cc(B(O)O)c1
InChIInChI=1S/C18H16BNO3/c1-23-17-10-13(9-16(11-17)19(21)22)6-7-14-8-15-4-2-3-5-18(15)20-12-14/h2-12,21-22H,1H3/b7-6+
InChIKeyWMZPXUQYSIXZIW-VOTSOKGWSA-N
MW305.14 g/mol
LogP2.09
Rot. Bonds4

About [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid

[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid (PubChem CID 155715477) has the molecular formula C18H16BNO3 and a molecular weight of 305.14 g/mol. Its IUPAC name is [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid
PubChem CID155715477
Molecular FormulaC18H16BNO3
Molecular Weight305.14 g/mol
Exact Mass305.12
IUPAC Name[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid
SMILESCOc1cc(/C=C/c2cnc3ccccc3c2)cc(B(O)O)c1
InChIInChI=1S/C18H16BNO3/c1-23-17-10-13(9-16(11-17)19(21)22)6-7-14-8-15-4-2-3-5-18(15)20-12-14/h2-12,21-22H,1H3/b7-6+
InChIKeyWMZPXUQYSIXZIW-VOTSOKGWSA-N
XLogP2.09
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid
CID 165007774
(E)-1-(4-methoxyphenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 10935131
3-[(E)-2-methoxyethenyl]quinoline
CID 13227319
3-[(Z)-2-naphthalen-2-ylethenyl]quinoline
CID 11300516
ethane;(E)-3-quinolin-3-ylprop-2-en-1-ol
CID 142035517
[3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid
CID 155715469
3-[(E)-3,3-dimethoxyprop-1-enyl]quinoline
CID 59873189
(E)-2-methyl-4-quinolin-3-ylbut-3-en-2-ol
CID 134838021
3-[(E)-2-(6-methyl-1,2,4,5-tetrazin-3-yl)ethenyl]quinoline
CID 122450322
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]naphthalene
CID 44563763
3-(2-pyridin-2-ylethenyl)quinoline
CID 66775242
3-[(E)-3-ethoxyprop-1-enyl]quinoline
CID 70971810

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid?
The IUPAC name of [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid (CID 155715477) is [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid.
What is the SMILES notation for [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid?
The canonical SMILES for [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid is COc1cc(/C=C/c2cnc3ccccc3c2)cc(B(O)O)c1.
What is the InChIKey of [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid?
The InChIKey is WMZPXUQYSIXZIW-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H16BNO3/c1-23-17-10-13(9-16(11-17)19(21)22)6-7-14-8-15-4-2-3-5-18(15)20-12-14/h2-12,21-22H,1H3/b7-6+.
What are the key properties of [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid?
[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid has a molecular weight of 305.14 g/mol, XLogP of 2.09, 4 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-quinolin-3-ylethenyl]phenyl]boronic acid is sourced from PubChem (CID 155715477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).