5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide

C25H18Br2FN3O5 — CID 21376321

IUPAC5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H18Br2FN3O5/c1-34-21-8-14(2-7-20(21)35-13-23(32)30-18-5-3-17(28)4-6-18)12-29-31-25(33)22-10-15-9-16(26)11-19(27)24(15)36-22/h2-12H,13H2,1H3,(H,30,32)(H,31,33)/b29-12-
InChIKeyDUPLNWTVIKIMRM-ULPWCQAASA-N
MW619.24 g/mol
LogP5.89
Rot. Bonds8

About 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21376321) has the molecular formula C25H18Br2FN3O5 and a molecular weight of 619.24 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21376321
Molecular FormulaC25H18Br2FN3O5
Molecular Weight619.24 g/mol
Exact Mass616.96
IUPAC Name5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H18Br2FN3O5/c1-34-21-8-14(2-7-20(21)35-13-23(32)30-18-5-3-17(28)4-6-18)12-29-31-25(33)22-10-15-9-16(26)11-19(27)24(15)36-22/h2-12H,13H2,1H3,(H,30,32)(H,31,33)/b29-12-
InChIKeyDUPLNWTVIKIMRM-ULPWCQAASA-N
XLogP5.89
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.24
LogP ≤ 55.89
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

5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376341
5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375567
5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126381031
(2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126017287
5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 126383244
5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126019167
4-bromo-N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126366130
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126257174
N-(4-fluorophenyl)-2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]acetamide
CID 3619627
ethyl 2-[2-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 21375925
5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126269910

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21376321) is 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide is COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is DUPLNWTVIKIMRM-ULPWCQAASA-N. The full InChI is InChI=1S/C25H18Br2FN3O5/c1-34-21-8-14(2-7-20(21)35-13-23(32)30-18-5-3-17(28)4-6-18)12-29-31-25(33)22-10-15-9-16(26)11-19(27)24(15)36-22/h2-12H,13H2,1H3,(H,30,32)(H,31,33)/b29-12-.
What are the key properties of 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 619.24 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).