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

C23H15ClFIN2O3 — CID 126021466

IUPAC5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(OCc2ccccc2F)c(I)c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H15ClFIN2O3/c24-17-6-8-20-16(10-17)11-22(31-20)23(29)28-27-12-14-5-7-21(19(26)9-14)30-13-15-3-1-2-4-18(15)25/h1-12H,13H2,(H,28,29)/b27-12+
InChIKeyLWXWCANXONVKJY-KKMKTNMSSA-N
MW548.74 g/mol
LogP6.17
Rot. Bonds6

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

5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126021466) has the molecular formula C23H15ClFIN2O3 and a molecular weight of 548.74 g/mol. Its IUPAC name is 5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126021466
Molecular FormulaC23H15ClFIN2O3
Molecular Weight548.74 g/mol
Exact Mass547.98
IUPAC Name5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(OCc2ccccc2F)c(I)c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H15ClFIN2O3/c24-17-6-8-20-16(10-17)11-22(31-20)23(29)28-27-12-14-5-7-21(19(26)9-14)30-13-15-3-1-2-4-18(15)25/h1-12H,13H2,(H,28,29)/b27-12+
InChIKeyLWXWCANXONVKJY-KKMKTNMSSA-N
XLogP6.17
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 56.17
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
5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126030040
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126023954
5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126028451
N-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3926735
5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193245
5-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028187
5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375828
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 124541267
5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126022815
5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375856
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194120

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126021466) is 5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1ccc(OCc2ccccc2F)c(I)c1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is LWXWCANXONVKJY-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H15ClFIN2O3/c24-17-6-8-20-16(10-17)11-22(31-20)23(29)28-27-12-14-5-7-21(19(26)9-14)30-13-15-3-1-2-4-18(15)25/h1-12H,13H2,(H,28,29)/b27-12+.
What are the key properties of 5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 548.74 g/mol, XLogP of 6.17, 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)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126021466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).