5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide

C18H19FN2O4 — CID 137283387

IUPAC5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
SMILESO=C(CCCCc1ccc(F)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C18H19FN2O4/c19-14-8-5-12(6-9-14)3-1-2-4-16(23)21-20-11-13-7-10-15(22)18(25)17(13)24/h5-11,22,24-25H,1-4H2,(H,21,23)/b20-11+
InChIKeyMBOKXSKNGHWALA-RGVLZGJSSA-N
MW346.36 g/mol
LogP2.81
Rot. Bonds7

About 5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide

5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide (PubChem CID 137283387) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
PubChem CID137283387
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
SMILESO=C(CCCCc1ccc(F)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C18H19FN2O4/c19-14-8-5-12(6-9-14)3-1-2-4-16(23)21-20-11-13-7-10-15(22)18(25)17(13)24/h5-11,22,24-25H,1-4H2,(H,21,23)/b20-11+
InChIKeyMBOKXSKNGHWALA-RGVLZGJSSA-N
XLogP2.81
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.81
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide (CID 137283387) is 5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide is O=C(CCCCc1ccc(F)cc1)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide?
The InChIKey is MBOKXSKNGHWALA-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H19FN2O4/c19-14-8-5-12(6-9-14)3-1-2-4-16(23)21-20-11-13-7-10-15(22)18(25)17(13)24/h5-11,22,24-25H,1-4H2,(H,21,23)/b20-11+.
What are the key properties of 5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide?
5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide has a molecular weight of 346.36 g/mol, XLogP of 2.81, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide is sourced from PubChem (CID 137283387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).