benzyl 6-benzamido-2-oxohexanoate

C20H21NO4 — CID 134392614

IUPACbenzyl 6-benzamido-2-oxohexanoate
SMILESO=C(CCCCNC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c22-18(20(24)25-15-16-9-3-1-4-10-16)13-7-8-14-21-19(23)17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-15H2,(H,21,23)
InChIKeyFYRJNPISVYGFNI-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.90
Rot. Bonds9

About benzyl 6-benzamido-2-oxohexanoate

benzyl 6-benzamido-2-oxohexanoate (PubChem CID 134392614) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is benzyl 6-benzamido-2-oxohexanoate.

Molecular Properties

Compound Namebenzyl 6-benzamido-2-oxohexanoate
PubChem CID134392614
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namebenzyl 6-benzamido-2-oxohexanoate
SMILESO=C(CCCCNC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c22-18(20(24)25-15-16-9-3-1-4-10-16)13-7-8-14-21-19(23)17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-15H2,(H,21,23)
InChIKeyFYRJNPISVYGFNI-UHFFFAOYSA-N
XLogP2.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2,8-dioxo-8-phenyloctanoate
CID 134392623
benzyl 6-amino-2-oxohexanoate
CID 175985284
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
benzyl 2-oxo-8-phenyloctanoate
CID 18371042
N-(3-phenylmethoxypropyl)benzamide
CID 60701514
benzyl 2-oxodecanoate
CID 18370296
N-(6-hydrazinyl-6-oxohexyl)benzamide
CID 5226635
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl 8-hydroxy-8-methyl-2-oxononanoate
CID 134392729
sodium 6-(phenylmethoxycarbonylamino)hexanoate
CID 102088654

Frequently Asked Questions

What is the IUPAC name of benzyl 6-benzamido-2-oxohexanoate?
The IUPAC name of benzyl 6-benzamido-2-oxohexanoate (CID 134392614) is benzyl 6-benzamido-2-oxohexanoate.
What is the SMILES notation for benzyl 6-benzamido-2-oxohexanoate?
The canonical SMILES for benzyl 6-benzamido-2-oxohexanoate is O=C(CCCCNC(=O)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-benzamido-2-oxohexanoate?
The InChIKey is FYRJNPISVYGFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-18(20(24)25-15-16-9-3-1-4-10-16)13-7-8-14-21-19(23)17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-15H2,(H,21,23).
What are the key properties of benzyl 6-benzamido-2-oxohexanoate?
benzyl 6-benzamido-2-oxohexanoate has a molecular weight of 339.39 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-benzamido-2-oxohexanoate is sourced from PubChem (CID 134392614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).