N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

C18H14BrClN2O4 — CID 137131353

IUPACN-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C\c3cc(Br)cc(Cl)c3O)cc2c1
InChIInChI=1S/C18H14BrClN2O4/c1-2-25-13-3-4-15-10(6-13)7-16(26-15)18(24)22-21-9-11-5-12(19)8-14(20)17(11)23/h3-9,23H,2H2,1H3,(H,22,24)/b21-9-
InChIKeyMUFYXBPJYZRENT-NKVSQWTQSA-N
MW437.68 g/mol
LogP4.72
Rot. Bonds5

About N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 137131353) has the molecular formula C18H14BrClN2O4 and a molecular weight of 437.68 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
PubChem CID137131353
Molecular FormulaC18H14BrClN2O4
Molecular Weight437.68 g/mol
Exact Mass435.98
IUPAC NameN-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C\c3cc(Br)cc(Cl)c3O)cc2c1
InChIInChI=1S/C18H14BrClN2O4/c1-2-25-13-3-4-15-10(6-13)7-16(26-15)18(24)22-21-9-11-5-12(19)8-14(20)17(11)23/h3-9,23H,2H2,1H3,(H,22,24)/b21-9-
InChIKeyMUFYXBPJYZRENT-NKVSQWTQSA-N
XLogP4.72
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.68
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131398
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131283
N-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131342
5-chloro-N-[(E)-(5-ethoxy-2-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137047420
2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126193553
N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193371
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193925
N-[(E)-(5-chlorothiophen-2-yl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194085
5-ethoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126194492
N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193133
ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126341664
N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193167

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 137131353) is N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C\c3cc(Br)cc(Cl)c3O)cc2c1.
What is the InChIKey of N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The InChIKey is MUFYXBPJYZRENT-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H14BrClN2O4/c1-2-25-13-3-4-15-10(6-13)7-16(26-15)18(24)22-21-9-11-5-12(19)8-14(20)17(11)23/h3-9,23H,2H2,1H3,(H,22,24)/b21-9-.
What are the key properties of N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 437.68 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 137131353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).