5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C25H18Br2FIN2O4 — CID 126015663

IUPAC5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C25H18Br2FIN2O4/c1-2-33-21-9-16(19(27)11-22(21)34-13-14-3-5-18(28)6-4-14)12-30-31-25(32)23-8-15-7-17(26)10-20(29)24(15)35-23/h3-12H,2,13H2,1H3,(H,31,32)/b30-12-
InChIKeyUMJGNGCVBGABNS-FTCYSYDXSA-N
MW716.14 g/mol
LogP7.44
Rot. Bonds8

About 5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126015663) has the molecular formula C25H18Br2FIN2O4 and a molecular weight of 716.14 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
PubChem CID126015663
Molecular FormulaC25H18Br2FIN2O4
Molecular Weight716.14 g/mol
Exact Mass713.87
IUPAC Name5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C25H18Br2FIN2O4/c1-2-33-21-9-16(19(27)11-22(21)34-13-14-3-5-18(28)6-4-14)12-30-31-25(32)23-8-15-7-17(26)10-20(29)24(15)35-23/h3-12H,2,13H2,1H3,(H,31,32)/b30-12-
InChIKeyUMJGNGCVBGABNS-FTCYSYDXSA-N
XLogP7.44
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.14
LogP ≤ 57.44
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-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126016947
5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015678
5,7-dibromo-N-[(Z)-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376152
5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126019339
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376254
5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375567
N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193371
5,7-dibromo-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375973
5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126019167
5,7-dibromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376102
N-[(E)-(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249707

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126015663) is 5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of 5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The InChIKey is UMJGNGCVBGABNS-FTCYSYDXSA-N. The full InChI is InChI=1S/C25H18Br2FIN2O4/c1-2-33-21-9-16(19(27)11-22(21)34-13-14-3-5-18(28)6-4-14)12-30-31-25(32)23-8-15-7-17(26)10-20(29)24(15)35-23/h3-12H,2,13H2,1H3,(H,31,32)/b30-12-.
What are the key properties of 5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 716.14 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126015663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).