N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide

C25H21ClN2O4 — CID 2896378

IUPACN-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(c2ccccc2OC)c2cc(Cl)c3cccnc3c2O)c1
InChIInChI=1S/C25H21ClN2O4/c1-31-16-8-5-7-15(13-16)25(30)28-22(18-9-3-4-11-21(18)32-2)19-14-20(26)17-10-6-12-27-23(17)24(19)29/h3-14,22,29H,1-2H3,(H,28,30)
InChIKeyHRRRIURHGMFFFH-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.13
Rot. Bonds6

About N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide

N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide (PubChem CID 2896378) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide
PubChem CID2896378
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(c2ccccc2OC)c2cc(Cl)c3cccnc3c2O)c1
InChIInChI=1S/C25H21ClN2O4/c1-31-16-8-5-7-15(13-16)25(30)28-22(18-9-3-4-11-21(18)32-2)19-14-20(26)17-10-6-12-27-23(17)24(19)29/h3-14,22,29H,1-2H3,(H,28,30)
InChIKeyHRRRIURHGMFFFH-UHFFFAOYSA-N
XLogP5.13
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl]-3-methoxybenzamide?
The IUPAC name of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide (CID 2896378) is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide?
The canonical SMILES for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(c2ccccc2OC)c2cc(Cl)c3cccnc3c2O)c1.
What is the InChIKey of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide?
The InChIKey is HRRRIURHGMFFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-31-16-8-5-7-15(13-16)25(30)28-22(18-9-3-4-11-21(18)32-2)19-14-20(26)17-10-6-12-27-23(17)24(19)29/h3-14,22,29H,1-2H3,(H,28,30).
What are the key properties of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide?
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide has a molecular weight of 448.91 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3-methoxybenzamide is sourced from PubChem (CID 2896378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).