N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

C18H14Br2N2O4 — CID 137162400

IUPACN-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc3ccccc3o2)c(Br)c(Br)c1O
InChIInChI=1S/C18H14Br2N2O4/c1-2-25-13-8-11(15(19)16(20)17(13)23)9-21-22-18(24)14-7-10-5-3-4-6-12(10)26-14/h3-9,23H,2H2,1H3,(H,22,24)/b21-9+
InChIKeyXUEQYMNXDAAZMX-ZVBGSRNCSA-N
MW482.13 g/mol
LogP4.83
Rot. Bonds5

About N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 137162400) has the molecular formula C18H14Br2N2O4 and a molecular weight of 482.13 g/mol. Its IUPAC name is N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID137162400
Molecular FormulaC18H14Br2N2O4
Molecular Weight482.13 g/mol
Exact Mass479.93
IUPAC NameN-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc3ccccc3o2)c(Br)c(Br)c1O
InChIInChI=1S/C18H14Br2N2O4/c1-2-25-13-8-11(15(19)16(20)17(13)23)9-21-22-18(24)14-7-10-5-3-4-6-12(10)26-14/h3-9,23H,2H2,1H3,(H,22,24)/b21-9+
InChIKeyXUEQYMNXDAAZMX-ZVBGSRNCSA-N
XLogP4.83
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.13
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137138898
3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135579634
N-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131342
N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 135644732
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3752024
(2R)-N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 136816629
methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 3744871
2-chloro-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135821657
2-[2-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 5426350
2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 958206
[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135851181
N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4127699

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 137162400) is N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2cc3ccccc3o2)c(Br)c(Br)c1O.
What is the InChIKey of N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is XUEQYMNXDAAZMX-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H14Br2N2O4/c1-2-25-13-8-11(15(19)16(20)17(13)23)9-21-22-18(24)14-7-10-5-3-4-6-12(10)26-14/h3-9,23H,2H2,1H3,(H,22,24)/b21-9+.
What are the key properties of N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 482.13 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 137162400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).