5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide

C25H22IN3O3 — CID 126415008

IUPAC5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide
SMILESCc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(I)cc3)o2)cc1
InChIInChI=1S/C25H22IN3O3/c1-17-3-4-18(2)29(17)21-9-11-22(12-10-21)31-16-23-13-14-24(32-23)25(30)28-27-15-19-5-7-20(26)8-6-19/h3-15H,16H2,1-2H3,(H,28,30)/b27-15+
InChIKeyZLKLXYCFEMWKCW-JFLMPSFJSA-N
MW539.37 g/mol
LogP5.63
Rot. Bonds7

About 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide (PubChem CID 126415008) has the molecular formula C25H22IN3O3 and a molecular weight of 539.37 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide
PubChem CID126415008
Molecular FormulaC25H22IN3O3
Molecular Weight539.37 g/mol
Exact Mass539.07
IUPAC Name5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide
SMILESCc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(I)cc3)o2)cc1
InChIInChI=1S/C25H22IN3O3/c1-17-3-4-18(2)29(17)21-9-11-22(12-10-21)31-16-23-13-14-24(32-23)25(30)28-27-15-19-5-7-20(26)8-6-19/h3-15H,16H2,1-2H3,(H,28,30)/b27-15+
InChIKeyZLKLXYCFEMWKCW-JFLMPSFJSA-N
XLogP5.63
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.37
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate
CID 126410063
2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid
CID 126404559
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 137058304
methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]acetate
CID 126407229
methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]propanoate
CID 126411715
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126410450
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407223
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407303
methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]propanoate
CID 126404793
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126410659
N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126410532
N-[(E)-[5-(diethylamino)furan-2-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 124551754

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide (CID 126415008) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(I)cc3)o2)cc1.
What is the InChIKey of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is ZLKLXYCFEMWKCW-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H22IN3O3/c1-17-3-4-18(2)29(17)21-9-11-22(12-10-21)31-16-23-13-14-24(32-23)25(30)28-27-15-19-5-7-20(26)8-6-19/h3-15H,16H2,1-2H3,(H,28,30)/b27-15+.
What are the key properties of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide?
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 539.37 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126415008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).