N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

C25H20BrFN2O4 — CID 126189656

IUPACN-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4cccc(F)c4)c(Br)c3)cc2c1
InChIInChI=1S/C25H20BrFN2O4/c1-2-31-20-7-9-22-18(12-20)13-24(33-22)25(30)29-28-14-16-6-8-23(21(26)11-16)32-15-17-4-3-5-19(27)10-17/h3-14H,2,15H2,1H3,(H,29,30)/b28-14+
InChIKeyBTFLJUBOQLYOCY-CCVNUDIWSA-N
MW511.35 g/mol
LogP6.08
Rot. Bonds8

About N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126189656) has the molecular formula C25H20BrFN2O4 and a molecular weight of 511.35 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
PubChem CID126189656
Molecular FormulaC25H20BrFN2O4
Molecular Weight511.35 g/mol
Exact Mass510.06
IUPAC NameN-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4cccc(F)c4)c(Br)c3)cc2c1
InChIInChI=1S/C25H20BrFN2O4/c1-2-31-20-7-9-22-18(12-20)13-24(33-22)25(30)29-28-14-16-6-8-23(21(26)11-16)32-15-17-4-3-5-19(27)10-17/h3-14H,2,15H2,1H3,(H,29,30)/b28-14+
InChIKeyBTFLJUBOQLYOCY-CCVNUDIWSA-N
XLogP6.08
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.35
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192877
5-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193686
5-ethoxy-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193609
5-ethoxy-N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126192931
5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193245
N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193149
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 21169840
N-[(E)-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191510
N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192752
3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126193974
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192822
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126023954

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126189656) is N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4cccc(F)c4)c(Br)c3)cc2c1.
What is the InChIKey of N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The InChIKey is BTFLJUBOQLYOCY-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H20BrFN2O4/c1-2-31-20-7-9-22-18(12-20)13-24(33-22)25(30)29-28-14-16-6-8-23(21(26)11-16)32-15-17-4-3-5-19(27)10-17/h3-14H,2,15H2,1H3,(H,29,30)/b28-14+.
What are the key properties of N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 511.35 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126189656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).