[4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid

C22H20BNO2 — CID 99874152

IUPAC[4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid
SMILESOB(O)c1ccc(N[C@]2(c3cccc4ccccc34)C=CC=CC2)cc1
InChIInChI=1S/C22H20BNO2/c25-23(26)18-11-13-19(14-12-18)24-22(15-4-1-5-16-22)21-10-6-8-17-7-2-3-9-20(17)21/h1-15,24-26H,16H2/t22-/m1/s1
InChIKeyOYQKRMMYXYSVEE-JOCHJYFZSA-N
MW341.22 g/mol
LogP3.34
Rot. Bonds4

About [4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid

[4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid (PubChem CID 99874152) has the molecular formula C22H20BNO2 and a molecular weight of 341.22 g/mol. Its IUPAC name is [4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid
PubChem CID99874152
Molecular FormulaC22H20BNO2
Molecular Weight341.22 g/mol
Exact Mass341.16
IUPAC Name[4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid
SMILESOB(O)c1ccc(N[C@]2(c3cccc4ccccc34)C=CC=CC2)cc1
InChIInChI=1S/C22H20BNO2/c25-23(26)18-11-13-19(14-12-18)24-22(15-4-1-5-16-22)21-10-6-8-17-7-2-3-9-20(17)21/h1-15,24-26H,16H2/t22-/m1/s1
InChIKeyOYQKRMMYXYSVEE-JOCHJYFZSA-N
XLogP3.34
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid?
The IUPAC name of [4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid (CID 99874152) is [4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid.
What is the SMILES notation for [4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid?
The canonical SMILES for [4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid is OB(O)c1ccc(N[C@]2(c3cccc4ccccc34)C=CC=CC2)cc1.
What is the InChIKey of [4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid?
The InChIKey is OYQKRMMYXYSVEE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20BNO2/c25-23(26)18-11-13-19(14-12-18)24-22(15-4-1-5-16-22)21-10-6-8-17-7-2-3-9-20(17)21/h1-15,24-26H,16H2/t22-/m1/s1.
What are the key properties of [4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid?
[4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid has a molecular weight of 341.22 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S)-1-naphthalen-1-ylcyclohexa-2,4-dien-1-yl]amino]phenyl]boronic acid is sourced from PubChem (CID 99874152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).