3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid

C18H15F3N4O3 — CID 173309309

IUPAC3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid
SMILESNN/C=N/c1cc(C(=O)C(N)=C(C(=O)O)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)12-6-11(7-13(8-12)24-9-25-23)16(26)15(22)14(17(27)28)10-4-2-1-3-5-10/h1-9H,22-23H2,(H,24,25)(H,27,28)
InChIKeyCTDIQDHVNYOWHN-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.47
Rot. Bonds6

About 3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid

3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid (PubChem CID 173309309) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is 3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid.

Molecular Properties

Compound Name3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid
PubChem CID173309309
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Name3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid
SMILESNN/C=N/c1cc(C(=O)C(N)=C(C(=O)O)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)12-6-11(7-13(8-12)24-9-25-23)16(26)15(22)14(17(27)28)10-4-2-1-3-5-10/h1-9H,22-23H2,(H,24,25)(H,27,28)
InChIKeyCTDIQDHVNYOWHN-UHFFFAOYSA-N
XLogP2.47
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid?
The IUPAC name of 3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid (CID 173309309) is 3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid.
What is the SMILES notation for 3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid?
The canonical SMILES for 3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid is NN/C=N/c1cc(C(=O)C(N)=C(C(=O)O)c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid?
The InChIKey is CTDIQDHVNYOWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c19-18(20,21)12-6-11(7-13(8-12)24-9-25-23)16(26)15(22)14(17(27)28)10-4-2-1-3-5-10/h1-9H,22-23H2,(H,24,25)(H,27,28).
What are the key properties of 3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid?
3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid has a molecular weight of 392.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)phenyl]-4-oxo-2-phenylbut-2-enoic acid is sourced from PubChem (CID 173309309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).