5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide

C25H20FIN2O4 — CID 126193245

IUPAC5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc(F)cc4)c(I)c3)cc2c1
InChIInChI=1S/C25H20FIN2O4/c1-2-31-20-8-10-22-18(12-20)13-24(33-22)25(30)29-28-14-17-5-9-23(21(27)11-17)32-15-16-3-6-19(26)7-4-16/h3-14H,2,15H2,1H3,(H,29,30)/b28-14+
InChIKeyKQZMHZQZFQDUJT-CCVNUDIWSA-N
MW558.35 g/mol
LogP5.92
Rot. Bonds8

About 5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide

5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126193245) has the molecular formula C25H20FIN2O4 and a molecular weight of 558.35 g/mol. Its IUPAC name is 5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126193245
Molecular FormulaC25H20FIN2O4
Molecular Weight558.35 g/mol
Exact Mass558.05
IUPAC Name5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc(F)cc4)c(I)c3)cc2c1
InChIInChI=1S/C25H20FIN2O4/c1-2-31-20-8-10-22-18(12-20)13-24(33-22)25(30)29-28-14-17-5-9-23(21(27)11-17)32-15-16-3-6-19(26)7-4-16/h3-14H,2,15H2,1H3,(H,29,30)/b28-14+
InChIKeyKQZMHZQZFQDUJT-CCVNUDIWSA-N
XLogP5.92
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.35
LogP ≤ 55.92
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-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193686
5-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193677
5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193252
N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192752
5-ethoxy-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193609
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 21169840
N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126189656
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191027
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192822
4-[[2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]methyl]benzoic acid
CID 126194331
5-ethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137131326
N-[(E)-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191510

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126193245) is 5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc(F)cc4)c(I)c3)cc2c1.
What is the InChIKey of 5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is KQZMHZQZFQDUJT-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H20FIN2O4/c1-2-31-20-8-10-22-18(12-20)13-24(33-22)25(30)29-28-14-17-5-9-23(21(27)11-17)32-15-16-3-6-19(26)7-4-16/h3-14H,2,15H2,1H3,(H,29,30)/b28-14+.
What are the key properties of 5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 558.35 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126193245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).