8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid

C24H18BCl2NO4 — CID 10389791

IUPAC8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid
SMILESCc1ccc(B(Oc2cccc3c(=O)cc(C(=O)O)[nH]c23)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C24H18BCl2NO4/c1-13-6-8-15(10-18(13)26)25(16-9-7-14(2)19(27)11-16)32-22-5-3-4-17-21(29)12-20(24(30)31)28-23(17)22/h3-12H,1-2H3,(H,28,29)(H,30,31)
InChIKeySEGPSEQMXVTLBM-UHFFFAOYSA-N
MW466.13 g/mol
LogP4.33
Rot. Bonds5

About 8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid

8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid (PubChem CID 10389791) has the molecular formula C24H18BCl2NO4 and a molecular weight of 466.13 g/mol. Its IUPAC name is 8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid
PubChem CID10389791
Molecular FormulaC24H18BCl2NO4
Molecular Weight466.13 g/mol
Exact Mass465.07
IUPAC Name8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid
SMILESCc1ccc(B(Oc2cccc3c(=O)cc(C(=O)O)[nH]c23)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C24H18BCl2NO4/c1-13-6-8-15(10-18(13)26)25(16-9-7-14(2)19(27)11-16)32-22-5-3-4-17-21(29)12-20(24(30)31)28-23(17)22/h3-12H,1-2H3,(H,28,29)(H,30,31)
InChIKeySEGPSEQMXVTLBM-UHFFFAOYSA-N
XLogP4.33
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.13
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid?
The IUPAC name of 8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid (CID 10389791) is 8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid is Cc1ccc(B(Oc2cccc3c(=O)cc(C(=O)O)[nH]c23)c2ccc(C)c(Cl)c2)cc1Cl.
What is the InChIKey of 8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid?
The InChIKey is SEGPSEQMXVTLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BCl2NO4/c1-13-6-8-15(10-18(13)26)25(16-9-7-14(2)19(27)11-16)32-22-5-3-4-17-21(29)12-20(24(30)31)28-23(17)22/h3-12H,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid?
8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid has a molecular weight of 466.13 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 10389791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).