N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide

C24H18Cl2N2O3 — CID 2897388

IUPACN-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIInChI=1S/C24H18Cl2N2O3/c1-31-15-10-8-14(9-11-15)24(30)28-21(16-5-2-3-7-19(16)25)18-13-20(26)17-6-4-12-27-22(17)23(18)29/h2-13,21,29H,1H3,(H,28,30)
InChIKeyXXIXVRIIZYQKQQ-UHFFFAOYSA-N
MW453.33 g/mol
LogP5.78
Rot. Bonds5

About N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide

N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide (PubChem CID 2897388) has the molecular formula C24H18Cl2N2O3 and a molecular weight of 453.33 g/mol. Its IUPAC name is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide
PubChem CID2897388
Molecular FormulaC24H18Cl2N2O3
Molecular Weight453.33 g/mol
Exact Mass452.07
IUPAC NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIInChI=1S/C24H18Cl2N2O3/c1-31-15-10-8-14(9-11-15)24(30)28-21(16-5-2-3-7-19(16)25)18-13-20(26)17-6-4-12-27-22(17)23(18)29/h2-13,21,29H,1H3,(H,28,30)
InChIKeyXXIXVRIIZYQKQQ-UHFFFAOYSA-N
XLogP5.78
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.78
H-Bond Donors ≤ 52
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 N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide?
The IUPAC name of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide (CID 2897388) is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide?
The canonical SMILES for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1.
What is the InChIKey of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide?
The InChIKey is XXIXVRIIZYQKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3/c1-31-15-10-8-14(9-11-15)24(30)28-21(16-5-2-3-7-19(16)25)18-13-20(26)17-6-4-12-27-22(17)23(18)29/h2-13,21,29H,1H3,(H,28,30).
What are the key properties of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide?
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide has a molecular weight of 453.33 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-4-methoxybenzamide is sourced from PubChem (CID 2897388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).