N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide

C20H16BrClN2O5 — CID 135401346

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc(Br)c1O
InChIInChI=1S/C20H16BrClN2O5/c1-27-18-9-12(8-14(21)19(18)25)10-23-24-20(26)17-7-6-13(29-17)11-28-16-5-3-2-4-15(16)22/h2-10,25H,11H2,1H3,(H,24,26)/b23-10+
InChIKeyZMIQLAVSYVOMIH-AUEPDCJTSA-N
MW479.71 g/mol
LogP4.75
Rot. Bonds7

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 135401346) has the molecular formula C20H16BrClN2O5 and a molecular weight of 479.71 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
PubChem CID135401346
Molecular FormulaC20H16BrClN2O5
Molecular Weight479.71 g/mol
Exact Mass477.99
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc(Br)c1O
InChIInChI=1S/C20H16BrClN2O5/c1-27-18-9-12(8-14(21)19(18)25)10-23-24-20(26)17-7-6-13(29-17)11-28-16-5-3-2-4-15(16)22/h2-10,25H,11H2,1H3,(H,24,26)/b23-10+
InChIKeyZMIQLAVSYVOMIH-AUEPDCJTSA-N
XLogP4.75
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.71
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide (CID 135401346) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide is COc1cc(/C=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is ZMIQLAVSYVOMIH-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H16BrClN2O5/c1-27-18-9-12(8-14(21)19(18)25)10-23-24-20(26)17-7-6-13(29-17)11-28-16-5-3-2-4-15(16)22/h2-10,25H,11H2,1H3,(H,24,26)/b23-10+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 479.71 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 135401346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).