2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide

C26H20BrN3O3 — CID 41254108

IUPAC2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H20BrN3O3/c1-16(18-8-11-24-25(14-18)33-13-12-32-24)29-30-26(31)21-15-23(17-6-9-19(27)10-7-17)28-22-5-3-2-4-20(21)22/h2-11,14-15H,12-13H2,1H3,(H,30,31)/b29-16+
InChIKeyINRTUFYWKQWDNT-MUFRIFMGSA-N
MW502.37 g/mol
LogP5.59
Rot. Bonds4

About 2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide

2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide (PubChem CID 41254108) has the molecular formula C26H20BrN3O3 and a molecular weight of 502.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide
PubChem CID41254108
Molecular FormulaC26H20BrN3O3
Molecular Weight502.37 g/mol
Exact Mass501.07
IUPAC Name2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H20BrN3O3/c1-16(18-8-11-24-25(14-18)33-13-12-32-24)29-30-26(31)21-15-23(17-6-9-19(27)10-7-17)28-22-5-3-2-4-20(21)22/h2-11,14-15H,12-13H2,1H3,(H,30,31)/b29-16+
InChIKeyINRTUFYWKQWDNT-MUFRIFMGSA-N
XLogP5.59
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.37
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-phenyl-N-[1-(4-phenylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 3752966
2-(4-methylphenyl)-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6092876
N-[1-(3,4-dichlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3806436
N-[1-(4-chlorophenyl)ethylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5006267
N-[1-(4-chlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3563023
2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide
CID 135621531
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide
CID 126040448
N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
2-phenyl-N-(propan-2-ylideneamino)quinoline-4-carboxamide
CID 3731183
2-(4-fluorophenyl)-N-(1-pyridin-4-ylethylideneamino)quinoline-4-carboxamide
CID 5235902
2-(4-fluorophenyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]quinoline-4-carboxamide
CID 6309603
6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide
CID 135647823

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide (CID 41254108) is 2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide?
The InChIKey is INRTUFYWKQWDNT-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H20BrN3O3/c1-16(18-8-11-24-25(14-18)33-13-12-32-24)29-30-26(31)21-15-23(17-6-9-19(27)10-7-17)28-22-5-3-2-4-20(21)22/h2-11,14-15H,12-13H2,1H3,(H,30,31)/b29-16+.
What are the key properties of 2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide?
2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide has a molecular weight of 502.37 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 41254108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).