5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide

C23H21Br2N3O6 — CID 126380726

IUPAC5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cc(Br)cc2cc(C(=O)N/N=C\c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)oc12
InChIInChI=1S/C23H21Br2N3O6/c1-31-19-11-16(24)9-15-10-20(34-22(15)19)23(30)27-26-12-14-2-3-18(17(25)8-14)33-13-21(29)28-4-6-32-7-5-28/h2-3,8-12H,4-7,13H2,1H3,(H,27,30)/b26-12-
InChIKeyUYZLOCYITFXJOA-ZRGSRPPYSA-N
MW595.24 g/mol
LogP3.97
Rot. Bonds7

About 5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 126380726) has the molecular formula C23H21Br2N3O6 and a molecular weight of 595.24 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
PubChem CID126380726
Molecular FormulaC23H21Br2N3O6
Molecular Weight595.24 g/mol
Exact Mass592.98
IUPAC Name5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cc(Br)cc2cc(C(=O)N/N=C\c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)oc12
InChIInChI=1S/C23H21Br2N3O6/c1-31-19-11-16(24)9-15-10-20(34-22(15)19)23(30)27-26-12-14-2-3-18(17(25)8-14)33-13-21(29)28-4-6-32-7-5-28/h2-3,8-12H,4-7,13H2,1H3,(H,27,30)/b26-12-
InChIKeyUYZLOCYITFXJOA-ZRGSRPPYSA-N
XLogP3.97
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.24
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3269861
N-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide
CID 4315941
3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126019355
N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 126383669
N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]naphthalene-2-carboxamide
CID 6058236
N-[(E)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 126379700
5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 126383244
4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126020485
4-fluoro-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 9016723
5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126381031
2-(4-bromo-2-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 169336855
5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376321

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide (CID 126380726) is 5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide is COc1cc(Br)cc2cc(C(=O)N/N=C\c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)oc12.
What is the InChIKey of 5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is UYZLOCYITFXJOA-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H21Br2N3O6/c1-31-19-11-16(24)9-15-10-20(34-22(15)19)23(30)27-26-12-14-2-3-18(17(25)8-14)33-13-21(29)28-4-6-32-7-5-28/h2-3,8-12H,4-7,13H2,1H3,(H,27,30)/b26-12-.
What are the key properties of 5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 595.24 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126380726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).