4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

C27H16ClFN2O4 — CID 154725855

IUPAC4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)N=C2c2ccccc2)o1
InChIInChI=1S/C27H16ClFN2O4/c28-17-6-12-21(27(33)34)22(14-17)24-13-11-20(35-24)15-23-25(16-4-2-1-3-5-16)30-31(26(23)32)19-9-7-18(29)8-10-19/h1-15H,(H,33,34)/b23-15+
InChIKeyYQHUXSFPUWHNEN-HZHRSRAPSA-N
MW486.89 g/mol
LogP6.27
Rot. Bonds5

About 4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 154725855) has the molecular formula C27H16ClFN2O4 and a molecular weight of 486.89 g/mol. Its IUPAC name is 4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID154725855
Molecular FormulaC27H16ClFN2O4
Molecular Weight486.89 g/mol
Exact Mass486.08
IUPAC Name4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)N=C2c2ccccc2)o1
InChIInChI=1S/C27H16ClFN2O4/c28-17-6-12-21(27(33)34)22(14-17)24-13-11-20(35-24)15-23-25(16-4-2-1-3-5-16)30-31(26(23)32)19-9-7-18(29)8-10-19/h1-15H,(H,33,34)/b23-15+
InChIKeyYQHUXSFPUWHNEN-HZHRSRAPSA-N
XLogP6.27
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.89
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 154725855) is 4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(Cl)cc1-c1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)N=C2c2ccccc2)o1.
What is the InChIKey of 4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is YQHUXSFPUWHNEN-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H16ClFN2O4/c28-17-6-12-21(27(33)34)22(14-17)24-13-11-20(35-24)15-23-25(16-4-2-1-3-5-16)30-31(26(23)32)19-9-7-18(29)8-10-19/h1-15H,(H,33,34)/b23-15+.
What are the key properties of 4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 486.89 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[5-[(E)-[1-(4-fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 154725855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).