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

C20H17Br2ClN2O4 — CID 21376254

IUPAC5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1cc(Cl)c(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1OCC
InChIInChI=1S/C20H17Br2ClN2O4/c1-3-27-16-7-12(15(23)9-17(16)28-4-2)10-24-25-20(26)18-6-11-5-13(21)8-14(22)19(11)29-18/h5-10H,3-4H2,1-2H3,(H,25,26)/b24-10-
InChIKeyMKKSNWHTZWLWCG-VROXFSQNSA-N
MW544.63 g/mol
LogP6.17
Rot. Bonds7

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

5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21376254) has the molecular formula C20H17Br2ClN2O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21376254
Molecular FormulaC20H17Br2ClN2O4
Molecular Weight544.63 g/mol
Exact Mass541.92
IUPAC Name5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1cc(Cl)c(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1OCC
InChIInChI=1S/C20H17Br2ClN2O4/c1-3-27-16-7-12(15(23)9-17(16)28-4-2)10-24-25-20(26)18-6-11-5-13(21)8-14(22)19(11)29-18/h5-10H,3-4H2,1-2H3,(H,25,26)/b24-10-
InChIKeyMKKSNWHTZWLWCG-VROXFSQNSA-N
XLogP6.17
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376255
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
5,7-dibromo-N-[(Z)-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376152
5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376244
5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563379
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)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375973
5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071
5,7-dibromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376102
5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375614
5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375573
5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015663

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 21376254) is 5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is CCOc1cc(Cl)c(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1OCC.
What is the InChIKey of 5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is MKKSNWHTZWLWCG-VROXFSQNSA-N. The full InChI is InChI=1S/C20H17Br2ClN2O4/c1-3-27-16-7-12(15(23)9-17(16)28-4-2)10-24-25-20(26)18-6-11-5-13(21)8-14(22)19(11)29-18/h5-10H,3-4H2,1-2H3,(H,25,26)/b24-10-.
What are the key properties of 5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 544.63 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).