3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid

C25H21FN4O5 — CID 136510632

About 3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid

3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid (PubChem CID 136510632) has the molecular formula C25H21FN4O5 and a molecular weight of 476.46 g/mol. Its IUPAC name is 3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid
• PubChem CID: 136510632
• Molecular Formula: C25H21FN4O5
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.15
• IUPAC Name: 3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid
• SMILES: CC(=N/Nc1ccc2c(c1)CCO2)/C(C=O)=N/Nc1cc(F)cc(-c2cccc(C(=O)O)c2)c1O
• InChI: InChI=1S/C25H21FN4O5/c1-14(27-28-19-5-6-23-16(10-19)7-8-35-23)22(13-31)30-29-21-12-18(26)11-20(24(21)32)15-3-2-4-17(9-15)25(33)34/h2-6,9-13,28-29,32H,7-8H2,1H3,(H,33,34)/b27-14-,30-22+
• InChIKey: GWCPOKFTKXBIKW-PGYOGGQPSA-N
• XLogP: 4.29
• TPSA: 132.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?

The IUPAC name of 3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid (CID 136510632) is 3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid.

What is the SMILES notation for 3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?

The canonical SMILES for 3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid is CC(=N/Nc1ccc2c(c1)CCO2)/C(C=O)=N/Nc1cc(F)cc(-c2cccc(C(=O)O)c2)c1O.

What is the InChIKey of 3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?

The InChIKey is GWCPOKFTKXBIKW-PGYOGGQPSA-N. The full InChI is InChI=1S/C25H21FN4O5/c1-14(27-28-19-5-6-23-16(10-19)7-8-35-23)22(13-31)30-29-21-12-18(26)11-20(24(21)32)15-3-2-4-17(9-15)25(33)34/h2-6,9-13,28-29,32H,7-8H2,1H3,(H,33,34)/b27-14-,30-22+.

What are the key properties of 3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?

3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid has a molecular weight of 476.46 g/mol, XLogP of 4.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 136510632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).