3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid

C26H25F3N2O4 — CID 70097697

IUPAC3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESNN=Cc1cccc(C(CCc2ccc(-c3ccccc3)cc2)CC(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N2O2.C2HF3O2/c25-26-17-19-5-4-8-22(15-19)23(16-24(27)28)14-11-18-9-12-21(13-10-18)20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-10,12-13,15,17,23H,11,14,16,25H2,(H,27,28);(H,6,7)
InChIKeyPTWAZJNLXHVWRK-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.47
Rot. Bonds8

About 3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid

3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70097697) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70097697
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESNN=Cc1cccc(C(CCc2ccc(-c3ccccc3)cc2)CC(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N2O2.C2HF3O2/c25-26-17-19-5-4-8-22(15-19)23(16-24(27)28)14-11-18-9-12-21(13-10-18)20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-10,12-13,15,17,23H,11,14,16,25H2,(H,27,28);(H,6,7)
InChIKeyPTWAZJNLXHVWRK-UHFFFAOYSA-N
XLogP5.47
TPSA112.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_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 3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid (CID 70097697) is 3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid is NN=Cc1cccc(C(CCc2ccc(-c3ccccc3)cc2)CC(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PTWAZJNLXHVWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2.C2HF3O2/c25-26-17-19-5-4-8-22(15-19)23(16-24(27)28)14-11-18-9-12-21(13-10-18)20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-10,12-13,15,17,23H,11,14,16,25H2,(H,27,28);(H,6,7).
What are the key properties of 3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid?
3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 486.49 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70097697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).