N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide

C20H17Cl2F3N2O3 — CID 46865636

IUPACN-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide
SMILESCC(O)CC(=O)Nc1ccc(C(/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)cc1
InChIInChI=1S/C20H17Cl2F3N2O3/c1-11(28)6-19(29)26-16-4-2-12(3-5-16)18(27-30)10-17(20(23,24)25)13-7-14(21)9-15(22)8-13/h2-5,7-11,28,30H,6H2,1H3,(H,26,29)/b17-10-,27-18-
InChIKeyVBURJEDKNRHMDW-GCQWMNBOSA-N
MW461.27 g/mol
LogP5.53
Rot. Bonds6

About N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide

N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide (PubChem CID 46865636) has the molecular formula C20H17Cl2F3N2O3 and a molecular weight of 461.27 g/mol. Its IUPAC name is N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide.

Molecular Properties

Compound NameN-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide
PubChem CID46865636
Molecular FormulaC20H17Cl2F3N2O3
Molecular Weight461.27 g/mol
Exact Mass460.06
IUPAC NameN-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide
SMILESCC(O)CC(=O)Nc1ccc(C(/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)cc1
InChIInChI=1S/C20H17Cl2F3N2O3/c1-11(28)6-19(29)26-16-4-2-12(3-5-16)18(27-30)10-17(20(23,24)25)13-7-14(21)9-15(22)8-13/h2-5,7-11,28,30H,6H2,1H3,(H,26,29)/b17-10-,27-18-
InChIKeyVBURJEDKNRHMDW-GCQWMNBOSA-N
XLogP5.53
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.27
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide?
The IUPAC name of N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide (CID 46865636) is N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide.
What is the SMILES notation for N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide?
The canonical SMILES for N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide is CC(O)CC(=O)Nc1ccc(C(/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)cc1.
What is the InChIKey of N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide?
The InChIKey is VBURJEDKNRHMDW-GCQWMNBOSA-N. The full InChI is InChI=1S/C20H17Cl2F3N2O3/c1-11(28)6-19(29)26-16-4-2-12(3-5-16)18(27-30)10-17(20(23,24)25)13-7-14(21)9-15(22)8-13/h2-5,7-11,28,30H,6H2,1H3,(H,26,29)/b17-10-,27-18-.
What are the key properties of N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide?
N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide has a molecular weight of 461.27 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide is sourced from PubChem (CID 46865636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).