2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide

C25H19N3O5 — CID 135621531

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)c1cc(O)ccc1O
InChIInChI=1S/C25H19N3O5/c1-14(18-11-16(29)7-8-22(18)30)27-28-25(31)19-12-21(26-20-5-3-2-4-17(19)20)15-6-9-23-24(10-15)33-13-32-23/h2-12,29-30H,13H2,1H3,(H,28,31)/b27-14+
InChIKeyABEKCVPRAWINDR-MZJWZYIUSA-N
MW441.44 g/mol
LogP4.20
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide

2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide (PubChem CID 135621531) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide
PubChem CID135621531
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)c1cc(O)ccc1O
InChIInChI=1S/C25H19N3O5/c1-14(18-11-16(29)7-8-22(18)30)27-28-25(31)19-12-21(26-20-5-3-2-4-17(19)20)15-6-9-23-24(10-15)33-13-32-23/h2-12,29-30H,13H2,1H3,(H,28,31)/b27-14+
InChIKeyABEKCVPRAWINDR-MZJWZYIUSA-N
XLogP4.20
TPSA113.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 135907325
N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 1261906
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-(2-methoxyphenyl)quinoline-4-carboxamide
CID 135621517
2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide
CID 41254108
N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 135722852
2-phenyl-N-[1-(4-phenylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 3752966
2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
CID 46098215
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-(4-ethylphenyl)-6-methylquinoline-4-carboxamide
CID 135621528
2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
2-(4-methylphenyl)-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6092876
N-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-2-pyridin-2-ylquinoline-4-carboxamide
CID 135815935
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide (CID 135621531) is 2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)c1cc(O)ccc1O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide?
The InChIKey is ABEKCVPRAWINDR-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H19N3O5/c1-14(18-11-16(29)7-8-22(18)30)27-28-25(31)19-12-21(26-20-5-3-2-4-17(19)20)15-6-9-23-24(10-15)33-13-32-23/h2-12,29-30H,13H2,1H3,(H,28,31)/b27-14+.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 135621531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).