N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide

C23H16ClF2N3O4 — CID 169235040

IUPACN-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide
SMILESN/C(=N\O)c1cc2occ(C(=O)Nc3ccc(OCc4ccc(F)cc4Cl)cc3)c2cc1F
InChIInChI=1S/C23H16ClF2N3O4/c24-19-7-13(25)2-1-12(19)10-32-15-5-3-14(4-6-15)28-23(30)18-11-33-21-9-17(22(27)29-31)20(26)8-16(18)21/h1-9,11,31H,10H2,(H2,27,29)(H,28,30)
InChIKeyIHDCQNXHGCHYIG-UHFFFAOYSA-N
MW471.85 g/mol
LogP5.29
Rot. Bonds6

About N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide

N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide (PubChem CID 169235040) has the molecular formula C23H16ClF2N3O4 and a molecular weight of 471.85 g/mol. Its IUPAC name is N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide
PubChem CID169235040
Molecular FormulaC23H16ClF2N3O4
Molecular Weight471.85 g/mol
Exact Mass471.08
IUPAC NameN-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide
SMILESN/C(=N\O)c1cc2occ(C(=O)Nc3ccc(OCc4ccc(F)cc4Cl)cc3)c2cc1F
InChIInChI=1S/C23H16ClF2N3O4/c24-19-7-13(25)2-1-12(19)10-32-15-5-3-14(4-6-15)28-23(30)18-11-33-21-9-17(22(27)29-31)20(26)8-16(18)21/h1-9,11,31H,10H2,(H2,27,29)(H,28,30)
InChIKeyIHDCQNXHGCHYIG-UHFFFAOYSA-N
XLogP5.29
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.85
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-1-benzofuran-3,6-dicarboxamide
CID 169235044
2-[(4-chloro-3-fluorophenoxy)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 82718062
2-[(2-chloro-4-fluorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 43185462
2-[(2-chloro-4-fluorophenyl)methoxy]-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 43609277
5-fluoro-N'-hydroxy-2-(phenoxymethyl)benzenecarboximidamide
CID 76994491
N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
CID 167200778
2-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 168592699
[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535210
2-[(2,4-dichlorophenyl)methoxy]-N-(4-sulfamoylphenyl)benzamide
CID 2123312
2,4-difluoro-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 17178097
2-chloro-4-fluoro-1-[(4-methoxyphenoxy)methyl]benzene
CID 112788881
[5-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-(furan-2-yl)methanone
CID 91939012

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide (CID 169235040) is N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide is N/C(=N\O)c1cc2occ(C(=O)Nc3ccc(OCc4ccc(F)cc4Cl)cc3)c2cc1F.
What is the InChIKey of N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide?
The InChIKey is IHDCQNXHGCHYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O4/c24-19-7-13(25)2-1-12(19)10-32-15-5-3-14(4-6-15)28-23(30)18-11-33-21-9-17(22(27)29-31)20(26)8-16(18)21/h1-9,11,31H,10H2,(H2,27,29)(H,28,30).
What are the key properties of N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide?
N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide has a molecular weight of 471.85 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 169235040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).