propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate

C16H19NO4 — CID 11312293

IUPACpropan-2-yl (E)-6-benzamido-6-oxohex-4-enoate
SMILESCC(C)OC(=O)CC/C=C/C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-12(2)21-15(19)11-7-6-10-14(18)17-16(20)13-8-4-3-5-9-13/h3-6,8-10,12H,7,11H2,1-2H3,(H,17,18,20)/b10-6+
InChIKeyGAFZISYSVFNULD-UXBLZVDNSA-N
MW289.33 g/mol
LogP2.23
Rot. Bonds6

About propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate

propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate (PubChem CID 11312293) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-6-benzamido-6-oxohex-4-enoate
PubChem CID11312293
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namepropan-2-yl (E)-6-benzamido-6-oxohex-4-enoate
SMILESCC(C)OC(=O)CC/C=C/C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-12(2)21-15(19)11-7-6-10-14(18)17-16(20)13-8-4-3-5-9-13/h3-6,8-10,12H,7,11H2,1-2H3,(H,17,18,20)/b10-6+
InChIKeyGAFZISYSVFNULD-UXBLZVDNSA-N
XLogP2.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Benzamido-2-oxoethyl) cyclobutanecarboxylate
CID 7717326
(2-Benzamido-2-oxoethyl) cyclopropanecarboxylate
CID 7863473
Butyl 2-(benzoylamino)-3-methyl-2-butenoate
CID 2282450
(2-Benzamido-2-oxoethyl) 2-methylcyclopropane-1-carboxylate
CID 16282070
Butanoic acid, 4-(benzoylamino)-4-oxo-
CID 3022143
N-Benzoyl-beta-alanine Methyl Ester
CID 233486
Benzcoprine
CID 125108
4-Benzamidooxybutyl acetate
CID 154236
N-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]benzamide
CID 76326633
Cyanomethyl 6-benzamidohexanoate
CID 90672843
[2-[(3-Amino-3-oxopropyl)carbamoyl]phenyl]selanylmethyl butanoate
CID 155526087
Butyl 2-benzamidoacetate
CID 14046801

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate?
The IUPAC name of propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate (CID 11312293) is propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate.
What is the SMILES notation for propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate?
The canonical SMILES for propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate is CC(C)OC(=O)CC/C=C/C(=O)NC(=O)c1ccccc1.
What is the InChIKey of propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate?
The InChIKey is GAFZISYSVFNULD-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12(2)21-15(19)11-7-6-10-14(18)17-16(20)13-8-4-3-5-9-13/h3-6,8-10,12H,7,11H2,1-2H3,(H,17,18,20)/b10-6+.
What are the key properties of propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate?
propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate has a molecular weight of 289.33 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate is sourced from PubChem (CID 11312293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).