N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

C23H16BrClN2O3 — CID 126023954

IUPACN-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(OCc2ccccc2)c(Br)c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H16BrClN2O3/c24-19-10-16(6-8-21(19)29-14-15-4-2-1-3-5-15)13-26-27-23(28)22-12-17-11-18(25)7-9-20(17)30-22/h1-13H,14H2,(H,27,28)/b26-13+
InChIKeyNPYIBMFFWBAUPK-LGJNPRDNSA-N
MW483.75 g/mol
LogP6.19
Rot. Bonds6

About N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (PubChem CID 126023954) has the molecular formula C23H16BrClN2O3 and a molecular weight of 483.75 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
PubChem CID126023954
Molecular FormulaC23H16BrClN2O3
Molecular Weight483.75 g/mol
Exact Mass482.00
IUPAC NameN-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(OCc2ccccc2)c(Br)c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H16BrClN2O3/c24-19-10-16(6-8-21(19)29-14-15-4-2-1-3-5-15)13-26-27-23(28)22-12-17-11-18(25)7-9-20(17)30-22/h1-13H,14H2,(H,27,28)/b26-13+
InChIKeyNPYIBMFFWBAUPK-LGJNPRDNSA-N
XLogP6.19
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.75
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028187
5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126030040
5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126024892
5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126021466
N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126189656
5-ethoxy-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193609
N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96885314
2-bromo-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3834787
3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid
CID 1283283
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126308626
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3413947
5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126028772

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (CID 126023954) is N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is O=C(N/N=C/c1ccc(OCc2ccccc2)c(Br)c1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The InChIKey is NPYIBMFFWBAUPK-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H16BrClN2O3/c24-19-10-16(6-8-21(19)29-14-15-4-2-1-3-5-15)13-26-27-23(28)22-12-17-11-18(25)7-9-20(17)30-22/h1-13H,14H2,(H,27,28)/b26-13+.
What are the key properties of N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide has a molecular weight of 483.75 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126023954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).