5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

C18H14ClIN2O4 — CID 126028731

IUPAC5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(I)cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)c1OC
InChIInChI=1S/C18H14ClIN2O4/c1-24-15-8-13(20)6-11(17(15)25-2)9-21-22-18(23)16-7-10-5-12(19)3-4-14(10)26-16/h3-9H,1-2H3,(H,22,23)/b21-9+
InChIKeyGOMQKPTYFGKKAS-ZVBGSRNCSA-N
MW484.68 g/mol
LogP4.47
Rot. Bonds5

About 5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126028731) has the molecular formula C18H14ClIN2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is 5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126028731
Molecular FormulaC18H14ClIN2O4
Molecular Weight484.68 g/mol
Exact Mass483.97
IUPAC Name5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(I)cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)c1OC
InChIInChI=1S/C18H14ClIN2O4/c1-24-15-8-13(20)6-11(17(15)25-2)9-21-22-18(23)16-7-10-5-12(19)3-4-14(10)26-16/h3-9H,1-2H3,(H,22,23)/b21-9+
InChIKeyGOMQKPTYFGKKAS-ZVBGSRNCSA-N
XLogP4.47
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126118877
5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137150800
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)-(5-iodofuran-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028421
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
5-chloro-N-[(E)-(5-ethoxy-2-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137047420
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96883350
5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126022815
5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137047412
ethyl 2-[4-[(E)-[(5-chloro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126025055
5-chloro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50864660
N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1003029

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 126028731) is 5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is COc1cc(I)cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)c1OC.
What is the InChIKey of 5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is GOMQKPTYFGKKAS-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H14ClIN2O4/c1-24-15-8-13(20)6-11(17(15)25-2)9-21-22-18(23)16-7-10-5-12(19)3-4-14(10)26-16/h3-9H,1-2H3,(H,22,23)/b21-9+.
What are the key properties of 5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 484.68 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126028731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).