[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C17H15BrN2O5 — CID 8866726

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(Br)o1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C17H15BrN2O5/c1-11(24-15(21)10-8-13-7-9-14(18)25-13)16(22)19-20-17(23)12-5-3-2-4-6-12/h2-11H,1H3,(H,19,22)(H,20,23)/b10-8+/t11-/m0/s1
InChIKeyWOOWCGCMUWWRBF-UQSGXBNBSA-N
MW407.22 g/mol
LogP2.45
Rot. Bonds5

About [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 8866726) has the molecular formula C17H15BrN2O5 and a molecular weight of 407.22 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID8866726
Molecular FormulaC17H15BrN2O5
Molecular Weight407.22 g/mol
Exact Mass406.02
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(Br)o1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C17H15BrN2O5/c1-11(24-15(21)10-8-13-7-9-14(18)25-13)16(22)19-20-17(23)12-5-3-2-4-6-12/h2-11H,1H3,(H,19,22)(H,20,23)/b10-8+/t11-/m0/s1
InChIKeyWOOWCGCMUWWRBF-UQSGXBNBSA-N
XLogP2.45
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 8864248
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868754
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7875194
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868742
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868743
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8935588
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868812
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868669
[1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 42963136
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 98789704
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8936940
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868734

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 8866726) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(Br)o1)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is WOOWCGCMUWWRBF-UQSGXBNBSA-N. The full InChI is InChI=1S/C17H15BrN2O5/c1-11(24-15(21)10-8-13-7-9-14(18)25-13)16(22)19-20-17(23)12-5-3-2-4-6-12/h2-11H,1H3,(H,19,22)(H,20,23)/b10-8+/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 407.22 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 8866726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).