N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

C22H17ClN4O5 — CID 126017896

IUPACN-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3cccn3-c3ccc(C)c(Cl)c3)oc12
InChIInChI=1S/C22H17ClN4O5/c1-13-5-6-15(10-18(13)23)26-7-3-4-16(26)12-24-25-22(28)20-9-14-8-17(27(29)30)11-19(31-2)21(14)32-20/h3-12H,1-2H3,(H,25,28)/b24-12-
InChIKeyFZVKMSNSGMUJEB-MSXFZWOLSA-N
MW452.85 g/mol
LogP4.87
Rot. Bonds6

About N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 126017896) has the molecular formula C22H17ClN4O5 and a molecular weight of 452.85 g/mol. Its IUPAC name is N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
PubChem CID126017896
Molecular FormulaC22H17ClN4O5
Molecular Weight452.85 g/mol
Exact Mass452.09
IUPAC NameN-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3cccn3-c3ccc(C)c(Cl)c3)oc12
InChIInChI=1S/C22H17ClN4O5/c1-13-5-6-15(10-18(13)23)26-7-3-4-16(26)12-24-25-22(28)20-9-14-8-17(27(29)30)11-19(31-2)21(14)32-20/h3-12H,1-2H3,(H,25,28)/b24-12-
InChIKeyFZVKMSNSGMUJEB-MSXFZWOLSA-N
XLogP4.87
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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

7-methoxy-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 50856409
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 21374231
4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1283944
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126101698
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126098927
N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126206335
N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 126015338
N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126091936
3-methoxy-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]naphthalene-2-carboxamide
CID 5133184
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-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126024214

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (CID 126017896) is N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is COc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3cccn3-c3ccc(C)c(Cl)c3)oc12.
What is the InChIKey of N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is FZVKMSNSGMUJEB-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H17ClN4O5/c1-13-5-6-15(10-18(13)23)26-7-3-4-16(26)12-24-25-22(28)20-9-14-8-17(27(29)30)11-19(31-2)21(14)32-20/h3-12H,1-2H3,(H,25,28)/b24-12-.
What are the key properties of N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 452.85 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126017896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).