N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

C26H20BrClFN3O5 — CID 126023586

IUPACN-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)c(Br)cc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H20BrClFN3O5/c1-2-35-22-11-16(13-30-32-26(34)24-10-15-9-17(28)3-8-21(15)37-24)20(27)12-23(22)36-14-25(33)31-19-6-4-18(29)5-7-19/h3-13H,2,14H2,1H3,(H,31,33)(H,32,34)/b30-13+
InChIKeyCVLLRXWXIXNHHO-VVEOGCPPSA-N
MW588.82 g/mol
LogP6.17
Rot. Bonds9

About N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (PubChem CID 126023586) has the molecular formula C26H20BrClFN3O5 and a molecular weight of 588.82 g/mol. Its IUPAC name is N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
PubChem CID126023586
Molecular FormulaC26H20BrClFN3O5
Molecular Weight588.82 g/mol
Exact Mass587.03
IUPAC NameN-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)c(Br)cc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H20BrClFN3O5/c1-2-35-22-11-16(13-30-32-26(34)24-10-15-9-17(28)3-8-21(15)37-24)20(27)12-23(22)36-14-25(33)31-19-6-4-18(29)5-7-19/h3-13H,2,14H2,1H3,(H,31,33)(H,32,34)/b30-13+
InChIKeyCVLLRXWXIXNHHO-VVEOGCPPSA-N
XLogP6.17
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.82
LogP ≤ 56.17
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

N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193371
ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126341664
N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126024958
N-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131342
5-chloro-N-[(E)-(5-ethoxy-2-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137047420
N-[(E)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193317
N-[(E)-(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249707
N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126197913
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196560
2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 126235371
5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015663
N-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4651004

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (CID 126023586) is N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)c(Br)cc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The InChIKey is CVLLRXWXIXNHHO-VVEOGCPPSA-N. The full InChI is InChI=1S/C26H20BrClFN3O5/c1-2-35-22-11-16(13-30-32-26(34)24-10-15-9-17(28)3-8-21(15)37-24)20(27)12-23(22)36-14-25(33)31-19-6-4-18(29)5-7-19/h3-13H,2,14H2,1H3,(H,31,33)(H,32,34)/b30-13+.
What are the key properties of N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide has a molecular weight of 588.82 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126023586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).