(E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide

C16H20ClFN2O2 — CID 163757396

IUPAC(E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide
SMILESCC(C)C[C@H](CC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)NN
InChIInChI=1S/C16H20ClFN2O2/c1-10(2)7-12(16(22)20-19)8-14(21)6-4-11-3-5-13(17)9-15(11)18/h3-6,9-10,12H,7-8,19H2,1-2H3,(H,20,22)/b6-4+/t12-/m1/s1
InChIKeyLVGDSVHFKQKRPS-FVOPLDGLSA-N
MW326.80 g/mol
LogP3.10
Rot. Bonds7

About (E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide

(E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide (PubChem CID 163757396) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is (E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide.

Molecular Properties

Compound Name(E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide
PubChem CID163757396
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Name(E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide
SMILESCC(C)C[C@H](CC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)NN
InChIInChI=1S/C16H20ClFN2O2/c1-10(2)7-12(16(22)20-19)8-14(21)6-4-11-3-5-13(17)9-15(11)18/h3-6,9-10,12H,7-8,19H2,1-2H3,(H,20,22)/b6-4+/t12-/m1/s1
InChIKeyLVGDSVHFKQKRPS-FVOPLDGLSA-N
XLogP3.10
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E,2R)-6-(4-chloro-2-fluorophenyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(2-methylpropyl)-4-oxohex-5-enamide
CID 157157263
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
(2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide
CID 175450916
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
CID 110482526
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 162685339
(E)-3-(4-chloro-2-fluorophenyl)-N-methylprop-2-en-1-amine
CID 114867476
1-(2,4-dichlorophenyl)pent-1-en-3-one
CID 142778018
3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069411
3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide
CID 164532131
2-(4-chloro-2-fluorophenyl)acetohydrazide
CID 162677805
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824

Frequently Asked Questions

What is the IUPAC name of (E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide?
The IUPAC name of (E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide (CID 163757396) is (E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide.
What is the SMILES notation for (E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide?
The canonical SMILES for (E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide is CC(C)C[C@H](CC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)NN.
What is the InChIKey of (E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide?
The InChIKey is LVGDSVHFKQKRPS-FVOPLDGLSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c1-10(2)7-12(16(22)20-19)8-14(21)6-4-11-3-5-13(17)9-15(11)18/h3-6,9-10,12H,7-8,19H2,1-2H3,(H,20,22)/b6-4+/t12-/m1/s1.
What are the key properties of (E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide?
(E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide has a molecular weight of 326.80 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide is sourced from PubChem (CID 163757396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).