N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide

C22H18BrFN4O5 — CID 126264576

IUPACN'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
SMILESO=C(COc1ccccc1/C=N\NC(=O)C(=O)NCc1ccco1)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H18BrFN4O5/c23-15-7-8-18(17(24)10-15)27-20(29)13-33-19-6-2-1-4-14(19)11-26-28-22(31)21(30)25-12-16-5-3-9-32-16/h1-11H,12-13H2,(H,25,30)(H,27,29)(H,28,31)/b26-11-
InChIKeyXKMUPTPSIADYSO-RAWMCFOBSA-N
MW517.31 g/mol
LogP2.97
Rot. Bonds8

About N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide

N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide (PubChem CID 126264576) has the molecular formula C22H18BrFN4O5 and a molecular weight of 517.31 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
PubChem CID126264576
Molecular FormulaC22H18BrFN4O5
Molecular Weight517.31 g/mol
Exact Mass516.04
IUPAC NameN'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
SMILESO=C(COc1ccccc1/C=N\NC(=O)C(=O)NCc1ccco1)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H18BrFN4O5/c23-15-7-8-18(17(24)10-15)27-20(29)13-33-19-6-2-1-4-14(19)11-26-28-22(31)21(30)25-12-16-5-3-9-32-16/h1-11H,12-13H2,(H,25,30)(H,27,29)(H,28,31)/b26-11-
InChIKeyXKMUPTPSIADYSO-RAWMCFOBSA-N
XLogP2.97
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.31
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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)-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126262008
N'-[(Z)-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126275102
N'-[(Z)-[2-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126256565
N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126264885
N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126158974
N'-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 8988884
N-(4-bromo-2-fluorophenyl)-2-(2-formylphenoxy)acetamide
CID 17202089
N'-[(Z)-[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 8903027
N'-[(Z)-[2-[2-(benzylamino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126260731
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126161367
N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126175058
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126159128

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?
The IUPAC name of N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide (CID 126264576) is N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?
The canonical SMILES for N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide is O=C(COc1ccccc1/C=N\NC(=O)C(=O)NCc1ccco1)Nc1ccc(Br)cc1F.
What is the InChIKey of N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?
The InChIKey is XKMUPTPSIADYSO-RAWMCFOBSA-N. The full InChI is InChI=1S/C22H18BrFN4O5/c23-15-7-8-18(17(24)10-15)27-20(29)13-33-19-6-2-1-4-14(19)11-26-28-22(31)21(30)25-12-16-5-3-9-32-16/h1-11H,12-13H2,(H,25,30)(H,27,29)(H,28,31)/b26-11-.
What are the key properties of N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?
N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide has a molecular weight of 517.31 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide is sourced from PubChem (CID 126264576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).