tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate

C21H24FN3O6 — CID 137283262

IUPACtert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(=O)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C21H24FN3O6/c1-21(2,3)31-20(30)24-15(10-12-4-7-14(22)8-5-12)19(29)25-23-11-13-6-9-16(26)18(28)17(13)27/h4-9,11,15,26-28H,10H2,1-3H3,(H,24,30)(H,25,29)/b23-11+
InChIKeyGKHGZICOXAICRM-FOKLQQMPSA-N
MW433.44 g/mol
LogP2.53
Rot. Bonds6

About tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate

tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate (PubChem CID 137283262) has the molecular formula C21H24FN3O6 and a molecular weight of 433.44 g/mol. Its IUPAC name is tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate
PubChem CID137283262
Molecular FormulaC21H24FN3O6
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Nametert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(=O)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C21H24FN3O6/c1-21(2,3)31-20(30)24-15(10-12-4-7-14(22)8-5-12)19(29)25-23-11-13-6-9-16(26)18(28)17(13)27/h4-9,11,15,26-28H,10H2,1-3H3,(H,24,30)(H,25,29)/b23-11+
InChIKeyGKHGZICOXAICRM-FOKLQQMPSA-N
XLogP2.53
TPSA140.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[1-(2,4-Dihydroxy-phenyl)-meth-(E)-ylidene-hydrazinocarbonylmethyl]-3-phenyl-propionamide
CID 135650458
3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137283260
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate
CID 137283293
5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
CID 137283387
3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137290226
4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
CID 137290274
4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
CID 137303077
2-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
CID 137304420
4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
CID 137304478
3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137316490
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate
CID 134142761
tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate
CID 134155521

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate (CID 137283262) is tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(=O)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate?
The InChIKey is GKHGZICOXAICRM-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H24FN3O6/c1-21(2,3)31-20(30)24-15(10-12-4-7-14(22)8-5-12)19(29)25-23-11-13-6-9-16(26)18(28)17(13)27/h4-9,11,15,26-28H,10H2,1-3H3,(H,24,30)(H,25,29)/b23-11+.
What are the key properties of tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate?
tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate has a molecular weight of 433.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate is sourced from PubChem (CID 137283262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).