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

C19H16Br2N2O5 — CID 21376244

IUPAC5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(OC)c(OC)cc1/C=N\NC(=O)c1cc2cc(Br)cc(Br)c2o1
InChIInChI=1S/C19H16Br2N2O5/c1-25-14-8-16(27-3)15(26-2)6-11(14)9-22-23-19(24)17-5-10-4-12(20)7-13(21)18(10)28-17/h4-9H,1-3H3,(H,23,24)/b22-9-
InChIKeyLAHOTRGIWZZMIG-AFPJDJCSSA-N
MW512.15 g/mol
LogP4.75
Rot. Bonds6

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

5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21376244) has the molecular formula C19H16Br2N2O5 and a molecular weight of 512.15 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21376244
Molecular FormulaC19H16Br2N2O5
Molecular Weight512.15 g/mol
Exact Mass509.94
IUPAC Name5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(OC)c(OC)cc1/C=N\NC(=O)c1cc2cc(Br)cc(Br)c2o1
InChIInChI=1S/C19H16Br2N2O5/c1-25-14-8-16(27-3)15(26-2)6-11(14)9-22-23-19(24)17-5-10-4-12(20)7-13(21)18(10)28-17/h4-9H,1-3H3,(H,23,24)/b22-9-
InChIKeyLAHOTRGIWZZMIG-AFPJDJCSSA-N
XLogP4.75
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.15
LogP ≤ 54.75
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)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071
5,7-dibromo-N-[(Z)-(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376255
5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376372
ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 21375965
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376254
(2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126017287
5,7-dibromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375712
5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126381031
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375614
5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375567

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 21376244) is 5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is COc1cc(OC)c(OC)cc1/C=N\NC(=O)c1cc2cc(Br)cc(Br)c2o1.
What is the InChIKey of 5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is LAHOTRGIWZZMIG-AFPJDJCSSA-N. The full InChI is InChI=1S/C19H16Br2N2O5/c1-25-14-8-16(27-3)15(26-2)6-11(14)9-22-23-19(24)17-5-10-4-12(20)7-13(21)18(10)28-17/h4-9H,1-3H3,(H,23,24)/b22-9-.
What are the key properties of 5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 512.15 g/mol, XLogP of 4.75, 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)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).