N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide

C24H16BrN3O4 — CID 4506513

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide
SMILESO=C(NN=Cc1cc2c(cc1Br)OCO2)c1cc(-c2ccccc2O)nc2ccccc12
InChIInChI=1S/C24H16BrN3O4/c25-18-11-23-22(31-13-32-23)9-14(18)12-26-28-24(30)17-10-20(16-6-2-4-8-21(16)29)27-19-7-3-1-5-15(17)19/h1-12,29H,13H2,(H,28,30)
InChIKeyASZYLTPQNIUTPF-UHFFFAOYSA-N
MW490.31 g/mol
LogP4.86
Rot. Bonds4

About N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide (PubChem CID 4506513) has the molecular formula C24H16BrN3O4 and a molecular weight of 490.31 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide
PubChem CID4506513
Molecular FormulaC24H16BrN3O4
Molecular Weight490.31 g/mol
Exact Mass489.03
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide
SMILESO=C(NN=Cc1cc2c(cc1Br)OCO2)c1cc(-c2ccccc2O)nc2ccccc12
InChIInChI=1S/C24H16BrN3O4/c25-18-11-23-22(31-13-32-23)9-14(18)12-26-28-24(30)17-10-20(16-6-2-4-8-21(16)29)27-19-7-3-1-5-15(17)19/h1-12,29H,13H2,(H,28,30)
InChIKeyASZYLTPQNIUTPF-UHFFFAOYSA-N
XLogP4.86
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.31
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide
CID 135505091
2-(2-hydroxyphenyl)-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 135647424
2-(2-hydroxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-4-carboxamide
CID 135647432
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135549826
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504170
2-(2-hydroxyphenyl)-N-[(4-propan-2-yloxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 4505042
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 6903341
N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126056662
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide
CID 126040448
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylquinoline-4-carboxamide
CID 2327312
N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 21229411
N-[(2-hydroxyphenyl)methylideneamino]-2-pyridin-3-ylquinoline-4-carboxamide
CID 3350380

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide (CID 4506513) is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide is O=C(NN=Cc1cc2c(cc1Br)OCO2)c1cc(-c2ccccc2O)nc2ccccc12.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide?
The InChIKey is ASZYLTPQNIUTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O4/c25-18-11-23-22(31-13-32-23)9-14(18)12-26-28-24(30)17-10-20(16-6-2-4-8-21(16)29)27-19-7-3-1-5-15(17)19/h1-12,29H,13H2,(H,28,30).
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide?
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide has a molecular weight of 490.31 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 4506513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).