4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide

C25H28FN3O4 — CID 59575513

IUPAC4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
SMILESO=C(CCCCCNC(=O)c1ccc(/C=C(/C(=O)NC2CC2)c2cccc(F)c2)cc1)NO
InChIInChI=1S/C25H28FN3O4/c26-20-6-4-5-19(16-20)22(25(32)28-21-12-13-21)15-17-8-10-18(11-9-17)24(31)27-14-3-1-2-7-23(30)29-33/h4-6,8-11,15-16,21,33H,1-3,7,12-14H2,(H,27,31)(H,28,32)(H,29,30)/b22-15+
InChIKeyFVBACTANTWVQGC-PXLXIMEGSA-N
MW453.51 g/mol
LogP3.44
Rot. Bonds11

About 4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide

4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide (PubChem CID 59575513) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
PubChem CID59575513
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
SMILESO=C(CCCCCNC(=O)c1ccc(/C=C(/C(=O)NC2CC2)c2cccc(F)c2)cc1)NO
InChIInChI=1S/C25H28FN3O4/c26-20-6-4-5-19(16-20)22(25(32)28-21-12-13-21)15-17-8-10-18(11-9-17)24(31)27-14-3-1-2-7-23(30)29-33/h4-6,8-11,15-16,21,33H,1-3,7,12-14H2,(H,27,31)(H,28,32)(H,29,30)/b22-15+
InChIKeyFVBACTANTWVQGC-PXLXIMEGSA-N
XLogP3.44
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
The IUPAC name of 4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide (CID 59575513) is 4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide.
What is the SMILES notation for 4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
The canonical SMILES for 4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide is O=C(CCCCCNC(=O)c1ccc(/C=C(/C(=O)NC2CC2)c2cccc(F)c2)cc1)NO.
What is the InChIKey of 4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
The InChIKey is FVBACTANTWVQGC-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H28FN3O4/c26-20-6-4-5-19(16-20)22(25(32)28-21-12-13-21)15-17-8-10-18(11-9-17)24(31)27-14-3-1-2-7-23(30)29-33/h4-6,8-11,15-16,21,33H,1-3,7,12-14H2,(H,27,31)(H,28,32)(H,29,30)/b22-15+.
What are the key properties of 4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide has a molecular weight of 453.51 g/mol, XLogP of 3.44, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide is sourced from PubChem (CID 59575513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).