5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

C17H12Cl2N2O4 — CID 137150800

IUPAC5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)cc(Cl)c1O
InChIInChI=1S/C17H12Cl2N2O4/c1-24-14-5-9(4-12(19)16(14)22)8-20-21-17(23)15-7-10-6-11(18)2-3-13(10)25-15/h2-8,22H,1H3,(H,21,23)/b20-8+
InChIKeyXBDZYTAGIIUKBD-DNTJNYDQSA-N
MW379.20 g/mol
LogP4.22
Rot. Bonds4

About 5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 137150800) has the molecular formula C17H12Cl2N2O4 and a molecular weight of 379.20 g/mol. Its IUPAC name is 5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID137150800
Molecular FormulaC17H12Cl2N2O4
Molecular Weight379.20 g/mol
Exact Mass378.02
IUPAC Name5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)cc(Cl)c1O
InChIInChI=1S/C17H12Cl2N2O4/c1-24-14-5-9(4-12(19)16(14)22)8-20-21-17(23)15-7-10-6-11(18)2-3-13(10)25-15/h2-8,22H,1H3,(H,21,23)/b20-8+
InChIKeyXBDZYTAGIIUKBD-DNTJNYDQSA-N
XLogP4.22
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.22
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

5-chloro-N-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 1282391
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131398
2,4-dichloro-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 137131275
5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126030679
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126024307
5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126028772
5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028731
5-ethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137131326
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136661481
N-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5433423
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 124541267
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96883350

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 137150800) is 5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is COc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)cc(Cl)c1O.
What is the InChIKey of 5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is XBDZYTAGIIUKBD-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4/c1-24-14-5-9(4-12(19)16(14)22)8-20-21-17(23)15-7-10-6-11(18)2-3-13(10)25-15/h2-8,22H,1H3,(H,21,23)/b20-8+.
What are the key properties of 5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 379.20 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 137150800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).