5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

C24H17ClI2N2O3 — CID 126022815

IUPAC5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1ccc(COc2c(I)cc(/C=N/NC(=O)c3cc4cc(Cl)ccc4o3)cc2I)cc1
InChIInChI=1S/C24H17ClI2N2O3/c1-14-2-4-15(5-3-14)13-31-23-19(26)8-16(9-20(23)27)12-28-29-24(30)22-11-17-10-18(25)6-7-21(17)32-22/h2-12H,13H2,1H3,(H,29,30)/b28-12+
InChIKeyFZADCSVKEJNOPF-KVSWJAHQSA-N
MW670.67 g/mol
LogP6.95
Rot. Bonds6

About 5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126022815) has the molecular formula C24H17ClI2N2O3 and a molecular weight of 670.67 g/mol. Its IUPAC name is 5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126022815
Molecular FormulaC24H17ClI2N2O3
Molecular Weight670.67 g/mol
Exact Mass669.90
IUPAC Name5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1ccc(COc2c(I)cc(/C=N/NC(=O)c3cc4cc(Cl)ccc4o3)cc2I)cc1
InChIInChI=1S/C24H17ClI2N2O3/c1-14-2-4-15(5-3-14)13-31-23-19(26)8-16(9-20(23)27)12-28-29-24(30)22-11-17-10-18(25)6-7-21(17)32-22/h2-12H,13H2,1H3,(H,29,30)/b28-12+
InChIKeyFZADCSVKEJNOPF-KVSWJAHQSA-N
XLogP6.95
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.67
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126031279
ethyl 2-[4-[(E)-[(5-chloro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126025055
5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126028772
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
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)-(4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028187
5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126024892
5-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193677
4-[[2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]methyl]benzoic acid
CID 126194331
N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 21380134
N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192752
N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 21370349

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126022815) is 5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is Cc1ccc(COc2c(I)cc(/C=N/NC(=O)c3cc4cc(Cl)ccc4o3)cc2I)cc1.
What is the InChIKey of 5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is FZADCSVKEJNOPF-KVSWJAHQSA-N. The full InChI is InChI=1S/C24H17ClI2N2O3/c1-14-2-4-15(5-3-14)13-31-23-19(26)8-16(9-20(23)27)12-28-29-24(30)22-11-17-10-18(25)6-7-21(17)32-22/h2-12H,13H2,1H3,(H,29,30)/b28-12+.
What are the key properties of 5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 670.67 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126022815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).