N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide

C25H19ClN2O5 — CID 67171329

IUPACN-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(c1cccc2c1OCO2)c1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C25H19ClN2O5/c26-19-12-18(24(30)23-16(19)9-5-11-27-23)22(17-8-4-10-20-25(17)33-14-32-20)28-21(29)13-31-15-6-2-1-3-7-15/h1-12,22,30H,13-14H2,(H,28,29)
InChIKeyRRHYLJKSTQVYML-UHFFFAOYSA-N
MW462.89 g/mol
LogP4.61
Rot. Bonds6

About N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide

N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide (PubChem CID 67171329) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide
PubChem CID67171329
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC NameN-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(c1cccc2c1OCO2)c1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C25H19ClN2O5/c26-19-12-18(24(30)23-16(19)9-5-11-27-23)22(17-8-4-10-20-25(17)33-14-32-20)28-21(29)13-31-15-6-2-1-3-7-15/h1-12,22,30H,13-14H2,(H,28,29)
InChIKeyRRHYLJKSTQVYML-UHFFFAOYSA-N
XLogP4.61
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-8-hydroxyquinolin-7-yl)-(furan-2-yl)methyl]-2-phenoxyacetamide
CID 4609641
N-[(2-chlorophenyl)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-2-phenoxyacetamide
CID 24957416
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-oxochromen-3-yl)methyl]-2-phenoxyacetamide
CID 67171298
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-2-phenoxyacetamide
CID 161339041
N-[(5-chloro-8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]-2-phenoxyacetamide
CID 24958914
N-[(2-chloro-4-fluorophenyl)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide;N-[(2-chloro-6-fluorophenyl)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide
CID 159332913
N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenylmethyl]-2-(4-phenoxyphenoxy)acetamide;N-[(8-hydroxyquinolin-7-yl)-phenylmethyl]-2-phenoxyacetamide
CID 159008930
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide
CID 157258055
N-[3-[(5-chloro-8-hydroxyquinolin-7-yl)-[(2-phenoxyacetyl)amino]methyl]phenyl]-2-(methylamino)acetamide
CID 67170573
2-chloro-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide
CID 67171600
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3-fluorophenyl)methyl]-2-pyridin-3-yloxyacetamide
CID 24961465
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(2-methylphenyl)methyl]-2-phenoxyacetamide
CID 67171815

Frequently Asked Questions

What is the IUPAC name of N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide?
The IUPAC name of N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide (CID 67171329) is N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(c1cccc2c1OCO2)c1cc(Cl)c2cccnc2c1O.
What is the InChIKey of N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide?
The InChIKey is RRHYLJKSTQVYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c26-19-12-18(24(30)23-16(19)9-5-11-27-23)22(17-8-4-10-20-25(17)33-14-32-20)28-21(29)13-31-15-6-2-1-3-7-15/h1-12,22,30H,13-14H2,(H,28,29).
What are the key properties of N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide?
N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide has a molecular weight of 462.89 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide is sourced from PubChem (CID 67171329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).