4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid

C20H16ClFN4O6 — CID 158352743

IUPAC4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCCOc2nonc2C(Cc2ccc(F)c(Cl)c2)=NO)cc1
InChIInChI=1S/C20H16ClFN4O6/c21-14-9-11(1-6-15(14)22)10-16(24-30)17-19(26-32-25-17)31-8-7-23-18(27)12-2-4-13(5-3-12)20(28)29/h1-6,9,30H,7-8,10H2,(H,23,27)(H,28,29)
InChIKeyGSMZRLHAVXUDMD-UHFFFAOYSA-N
MW462.82 g/mol
LogP2.79
Rot. Bonds9

About 4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid

4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid (PubChem CID 158352743) has the molecular formula C20H16ClFN4O6 and a molecular weight of 462.82 g/mol. Its IUPAC name is 4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid
PubChem CID158352743
Molecular FormulaC20H16ClFN4O6
Molecular Weight462.82 g/mol
Exact Mass462.07
IUPAC Name4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCCOc2nonc2C(Cc2ccc(F)c(Cl)c2)=NO)cc1
InChIInChI=1S/C20H16ClFN4O6/c21-14-9-11(1-6-15(14)22)10-16(24-30)17-19(26-32-25-17)31-8-7-23-18(27)12-2-4-13(5-3-12)20(28)29/h1-6,9,30H,7-8,10H2,(H,23,27)(H,28,29)
InChIKeyGSMZRLHAVXUDMD-UHFFFAOYSA-N
XLogP2.79
TPSA147.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.82
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid?
The IUPAC name of 4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid (CID 158352743) is 4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)NCCOc2nonc2C(Cc2ccc(F)c(Cl)c2)=NO)cc1.
What is the InChIKey of 4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid?
The InChIKey is GSMZRLHAVXUDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O6/c21-14-9-11(1-6-15(14)22)10-16(24-30)17-19(26-32-25-17)31-8-7-23-18(27)12-2-4-13(5-3-12)20(28)29/h1-6,9,30H,7-8,10H2,(H,23,27)(H,28,29).
What are the key properties of 4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid?
4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid has a molecular weight of 462.82 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 158352743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).