5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide

C25H18BrClFN3O5 — CID 126383244

IUPAC5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cc(Br)cc2cc(C(=O)N/N=C\c3ccc(OCC(=O)Nc4ccccc4F)c(Cl)c3)oc12
InChIInChI=1S/C25H18BrClFN3O5/c1-34-21-11-16(26)9-15-10-22(36-24(15)21)25(33)31-29-12-14-6-7-20(17(27)8-14)35-13-23(32)30-19-5-3-2-4-18(19)28/h2-12H,13H2,1H3,(H,30,32)(H,31,33)/b29-12-
InChIKeyRGASRUMZTWKMEC-ULPWCQAASA-N
MW574.79 g/mol
LogP5.78
Rot. Bonds8

About 5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 126383244) has the molecular formula C25H18BrClFN3O5 and a molecular weight of 574.79 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
PubChem CID126383244
Molecular FormulaC25H18BrClFN3O5
Molecular Weight574.79 g/mol
Exact Mass573.01
IUPAC Name5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cc(Br)cc2cc(C(=O)N/N=C\c3ccc(OCC(=O)Nc4ccccc4F)c(Cl)c3)oc12
InChIInChI=1S/C25H18BrClFN3O5/c1-34-21-11-16(26)9-15-10-22(36-24(15)21)25(33)31-29-12-14-6-7-20(17(27)8-14)35-13-23(32)30-19-5-3-2-4-18(19)28/h2-12H,13H2,1H3,(H,30,32)(H,31,33)/b29-12-
InChIKeyRGASRUMZTWKMEC-ULPWCQAASA-N
XLogP5.78
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.79
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126386661
N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide
CID 3912492
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 124548764
5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376321
N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 6067725
5-bromo-N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 126380726
2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126388835
N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126383463
N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide
CID 3996851
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 124551297
2-[2-chloro-4-[(3,4-dimethylphenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126386697
2-[4-[(4-bromo-3-methylphenyl)iminomethyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide
CID 126387884

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide (CID 126383244) is 5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide is COc1cc(Br)cc2cc(C(=O)N/N=C\c3ccc(OCC(=O)Nc4ccccc4F)c(Cl)c3)oc12.
What is the InChIKey of 5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is RGASRUMZTWKMEC-ULPWCQAASA-N. The full InChI is InChI=1S/C25H18BrClFN3O5/c1-34-21-11-16(26)9-15-10-22(36-24(15)21)25(33)31-29-12-14-6-7-20(17(27)8-14)35-13-23(32)30-19-5-3-2-4-18(19)28/h2-12H,13H2,1H3,(H,30,32)(H,31,33)/b29-12-.
What are the key properties of 5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 574.79 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126383244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).