[4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid

C22H17BN2O2 — CID 166509256

IUPAC[4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid
SMILESC=Cc1ccc2ccc(-c3ccc(B(O)O)c4ccccc34)nc2c1N=C
InChIInChI=1S/C22H17BN2O2/c1-3-14-8-9-15-10-13-20(25-22(15)21(14)24-2)18-11-12-19(23(26)27)17-7-5-4-6-16(17)18/h3-13,26-27H,1-2H2
InChIKeyPHQSBUJWBAYKHK-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.71
Rot. Bonds4

About [4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid

[4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid (PubChem CID 166509256) has the molecular formula C22H17BN2O2 and a molecular weight of 352.20 g/mol. Its IUPAC name is [4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid.

Molecular Properties

Compound Name[4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid
PubChem CID166509256
Molecular FormulaC22H17BN2O2
Molecular Weight352.20 g/mol
Exact Mass352.14
IUPAC Name[4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid
SMILESC=Cc1ccc2ccc(-c3ccc(B(O)O)c4ccccc34)nc2c1N=C
InChIInChI=1S/C22H17BN2O2/c1-3-14-8-9-15-10-13-20(25-22(15)21(14)24-2)18-11-12-19(23(26)27)17-7-5-4-6-16(17)18/h3-13,26-27H,1-2H2
InChIKeyPHQSBUJWBAYKHK-UHFFFAOYSA-N
XLogP3.71
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[7-ethenyl-2-[4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]quinolin-8-yl]methanimine
CID 166509178
N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine
CID 166509349
2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 59010407
(4-pyridin-3-ylnaphthalen-1-yl)boronic acid
CID 141400431
2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline
CID 134167553
2-phenyl-9-(4-pyridin-2-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 171732044
2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 59010533
phenanthren-9-ylboronic acid
CID 158011086
N-[2-[3-[4-[3-ethenyl-4,4-dimethyl-2-(methylideneamino)-1-phenylquinolin-6-yl]phenyl]phenyl]-7-[(Z)-prop-1-enyl]quinolin-8-yl]methanimine
CID 142352651
3-ethenyl-2-(methylideneamino)benzenethiol
CID 143161142
3-naphthalen-1-ylbenzo[f]quinoline
CID 59470281
2-(7-ethenyl-6-methylidenephenalen-1-yl)pyridine
CID 143486384

Frequently Asked Questions

What is the IUPAC name of [4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid?
The IUPAC name of [4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid (CID 166509256) is [4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid.
What is the SMILES notation for [4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid?
The canonical SMILES for [4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid is C=Cc1ccc2ccc(-c3ccc(B(O)O)c4ccccc34)nc2c1N=C.
What is the InChIKey of [4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid?
The InChIKey is PHQSBUJWBAYKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BN2O2/c1-3-14-8-9-15-10-13-20(25-22(15)21(14)24-2)18-11-12-19(23(26)27)17-7-5-4-6-16(17)18/h3-13,26-27H,1-2H2.
What are the key properties of [4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid?
[4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid has a molecular weight of 352.20 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid is sourced from PubChem (CID 166509256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).