N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide

C26H17BrN2O — CID 129037768

IUPACN-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide
SMILESO=C(Nc1ccccc1-c1cccc2ccc3cccnc3c12)c1cccc(Br)c1
InChIInChI=1S/C26H17BrN2O/c27-20-9-3-7-19(16-20)26(30)29-23-12-2-1-10-21(23)22-11-4-6-17-13-14-18-8-5-15-28-25(18)24(17)22/h1-16H,(H,29,30)
InChIKeyVWQUIOYWBWWYSN-UHFFFAOYSA-N
MW453.34 g/mol
LogP7.07
Rot. Bonds3

About N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide

N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide (PubChem CID 129037768) has the molecular formula C26H17BrN2O and a molecular weight of 453.34 g/mol. Its IUPAC name is N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide.

Molecular Properties

Compound NameN-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide
PubChem CID129037768
Molecular FormulaC26H17BrN2O
Molecular Weight453.34 g/mol
Exact Mass452.05
IUPAC NameN-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide
SMILESO=C(Nc1ccccc1-c1cccc2ccc3cccnc3c12)c1cccc(Br)c1
InChIInChI=1S/C26H17BrN2O/c27-20-9-3-7-19(16-20)26(30)29-23-12-2-1-10-21(23)22-11-4-6-17-13-14-18-8-5-15-28-25(18)24(17)22/h1-16H,(H,29,30)
InChIKeyVWQUIOYWBWWYSN-UHFFFAOYSA-N
XLogP7.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide?
The IUPAC name of N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide (CID 129037768) is N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide.
What is the SMILES notation for N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide?
The canonical SMILES for N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide is O=C(Nc1ccccc1-c1cccc2ccc3cccnc3c12)c1cccc(Br)c1.
What is the InChIKey of N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide?
The InChIKey is VWQUIOYWBWWYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrN2O/c27-20-9-3-7-19(16-20)26(30)29-23-12-2-1-10-21(23)22-11-4-6-17-13-14-18-8-5-15-28-25(18)24(17)22/h1-16H,(H,29,30).
What are the key properties of N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide?
N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide has a molecular weight of 453.34 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide is sourced from PubChem (CID 129037768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).