3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide

C16H15FN2O4 — CID 137283260

IUPAC3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCc1ccc(F)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C16H15FN2O4/c17-12-5-1-10(2-6-12)3-8-14(21)19-18-9-11-4-7-13(20)16(23)15(11)22/h1-2,4-7,9,20,22-23H,3,8H2,(H,19,21)/b18-9+
InChIKeyJEQRBHYJOGFFFE-GIJQJNRQSA-N
MW318.30 g/mol
LogP2.03
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide

3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide (PubChem CID 137283260) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
PubChem CID137283260
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCc1ccc(F)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C16H15FN2O4/c17-12-5-1-10(2-6-12)3-8-14(21)19-18-9-11-4-7-13(20)16(23)15(11)22/h1-2,4-7,9,20,22-23H,3,8H2,(H,19,21)/b18-9+
InChIKeyJEQRBHYJOGFFFE-GIJQJNRQSA-N
XLogP2.03
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide (CID 137283260) is 3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide is O=C(CCc1ccc(F)cc1)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The InChIKey is JEQRBHYJOGFFFE-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H15FN2O4/c17-12-5-1-10(2-6-12)3-8-14(21)19-18-9-11-4-7-13(20)16(23)15(11)22/h1-2,4-7,9,20,22-23H,3,8H2,(H,19,21)/b18-9+.
What are the key properties of 3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide has a molecular weight of 318.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 137283260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).