5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide

C19H13Br2N3O4 — CID 126381031

IUPAC5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)ccc1OCC#N
InChIInChI=1S/C19H13Br2N3O4/c1-26-16-6-11(2-3-15(16)27-5-4-22)10-23-24-19(25)17-8-12-7-13(20)9-14(21)18(12)28-17/h2-3,6-10H,5H2,1H3,(H,24,25)/b23-10-
InChIKeyYCGKUWHPJGDMHY-RMORIDSASA-N
MW507.14 g/mol
LogP4.63
Rot. Bonds6

About 5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126381031) has the molecular formula C19H13Br2N3O4 and a molecular weight of 507.14 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126381031
Molecular FormulaC19H13Br2N3O4
Molecular Weight507.14 g/mol
Exact Mass504.93
IUPAC Name5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)ccc1OCC#N
InChIInChI=1S/C19H13Br2N3O4/c1-26-16-6-11(2-3-15(16)27-5-4-22)10-23-24-19(25)17-8-12-7-13(20)9-14(21)18(12)28-17/h2-3,6-10H,5H2,1H3,(H,24,25)/b23-10-
InChIKeyYCGKUWHPJGDMHY-RMORIDSASA-N
XLogP4.63
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.14
LogP ≤ 54.63
H-Bond Donors ≤ 51
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

5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375567
(2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126017287
5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376321
5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071
5,7-dibromo-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375973
5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376244
3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 3886581
5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375614
ethyl 2-[2-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 21375925
5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022755
4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982987
5,7-dibromo-N-[(Z)-(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376255

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126381031) is 5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide is COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)ccc1OCC#N.
What is the InChIKey of 5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is YCGKUWHPJGDMHY-RMORIDSASA-N. The full InChI is InChI=1S/C19H13Br2N3O4/c1-26-16-6-11(2-3-15(16)27-5-4-22)10-23-24-19(25)17-8-12-7-13(20)9-14(21)18(12)28-17/h2-3,6-10H,5H2,1H3,(H,24,25)/b23-10-.
What are the key properties of 5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 507.14 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126381031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).