N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

C19H16ClN3O6 — CID 126098927

IUPACN-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(Cl)cc1/C=N\NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2o1
InChIInChI=1S/C19H16ClN3O6/c1-3-28-15-5-4-13(20)6-12(15)10-21-22-19(24)17-8-11-7-14(23(25)26)9-16(27-2)18(11)29-17/h4-10H,3H2,1-2H3,(H,22,24)/b21-10-
InChIKeyXBPWGZYMMXYIOG-FBHDLOMBSA-N
MW417.81 g/mol
LogP4.17
Rot. Bonds7

About N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 126098927) has the molecular formula C19H16ClN3O6 and a molecular weight of 417.81 g/mol. Its IUPAC name is N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
PubChem CID126098927
Molecular FormulaC19H16ClN3O6
Molecular Weight417.81 g/mol
Exact Mass417.07
IUPAC NameN-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(Cl)cc1/C=N\NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2o1
InChIInChI=1S/C19H16ClN3O6/c1-3-28-15-5-4-13(20)6-12(15)10-21-22-19(24)17-8-11-7-14(23(25)26)9-16(27-2)18(11)29-17/h4-10H,3H2,1-2H3,(H,22,24)/b21-10-
InChIKeyXBPWGZYMMXYIOG-FBHDLOMBSA-N
XLogP4.17
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.81
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126101698
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 21374231
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124549181
7-methoxy-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 50856409
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563379
N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126206335
N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 50866649
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 3968013
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137138898
N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126024958
N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126091936

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (CID 126098927) is N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is CCOc1ccc(Cl)cc1/C=N\NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2o1.
What is the InChIKey of N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is XBPWGZYMMXYIOG-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H16ClN3O6/c1-3-28-15-5-4-13(20)6-12(15)10-21-22-19(24)17-8-11-7-14(23(25)26)9-16(27-2)18(11)29-17/h4-10H,3H2,1-2H3,(H,22,24)/b21-10-.
What are the key properties of N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 417.81 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126098927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).