5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide

C25H21FN2O5 — CID 24502823

IUPAC5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)COc2ccc(OCc3ccccc3)cc2)oc2ccc(F)cc12
InChIInChI=1S/C25H21FN2O5/c1-16-21-13-18(26)7-12-22(21)33-24(16)25(30)28-27-23(29)15-32-20-10-8-19(9-11-20)31-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,29)(H,28,30)
InChIKeyMDOPUVJQCMZNRI-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.30
Rot. Bonds7

About 5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide

5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide (PubChem CID 24502823) has the molecular formula C25H21FN2O5 and a molecular weight of 448.45 g/mol. Its IUPAC name is 5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide
PubChem CID24502823
Molecular FormulaC25H21FN2O5
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Name5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)COc2ccc(OCc3ccccc3)cc2)oc2ccc(F)cc12
InChIInChI=1S/C25H21FN2O5/c1-16-21-13-18(26)7-12-22(21)33-24(16)25(30)28-27-23(29)15-32-20-10-8-19(9-11-20)31-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,29)(H,28,30)
InChIKeyMDOPUVJQCMZNRI-UHFFFAOYSA-N
XLogP4.30
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide?
The IUPAC name of 5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide (CID 24502823) is 5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide is Cc1c(C(=O)NNC(=O)COc2ccc(OCc3ccccc3)cc2)oc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide?
The InChIKey is MDOPUVJQCMZNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5/c1-16-21-13-18(26)7-12-22(21)33-24(16)25(30)28-27-23(29)15-32-20-10-8-19(9-11-20)31-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide?
5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide has a molecular weight of 448.45 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 24502823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).