4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid

C23H17BrN2O3 — CID 127041093

IUPAC4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(c2ccc(Br)cc2)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C23H17BrN2O3/c24-17-8-3-15(4-9-17)20(26-18-10-5-16(6-11-18)23(28)29)19-12-7-14-2-1-13-25-21(14)22(19)27/h1-13,20,26-27H,(H,28,29)
InChIKeyPKCXEKWXPIBUME-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.60
Rot. Bonds5

About 4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid

4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid (PubChem CID 127041093) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is 4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid
PubChem CID127041093
Molecular FormulaC23H17BrN2O3
Molecular Weight449.30 g/mol
Exact Mass448.04
IUPAC Name4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(c2ccc(Br)cc2)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C23H17BrN2O3/c24-17-8-3-15(4-9-17)20(26-18-10-5-16(6-11-18)23(28)29)19-12-7-14-2-1-13-25-21(14)22(19)27/h1-13,20,26-27H,(H,28,29)
InChIKeyPKCXEKWXPIBUME-UHFFFAOYSA-N
XLogP5.60
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid?
The IUPAC name of 4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid (CID 127041093) is 4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid?
The canonical SMILES for 4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid is O=C(O)c1ccc(NC(c2ccc(Br)cc2)c2ccc3cccnc3c2O)cc1.
What is the InChIKey of 4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid?
The InChIKey is PKCXEKWXPIBUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c24-17-8-3-15(4-9-17)20(26-18-10-5-16(6-11-18)23(28)29)19-12-7-14-2-1-13-25-21(14)22(19)27/h1-13,20,26-27H,(H,28,29).
What are the key properties of 4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid?
4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid has a molecular weight of 449.30 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 127041093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).