4-oxohexan-3-yl 2-benzamido-2-phenylacetate

C21H23NO4 — CID 118265046

IUPAC4-oxohexan-3-yl 2-benzamido-2-phenylacetate
SMILESCCC(=O)C(CC)OC(=O)C(NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-3-17(23)18(4-2)26-21(25)19(15-11-7-5-8-12-15)22-20(24)16-13-9-6-10-14-16/h5-14,18-19H,3-4H2,1-2H3,(H,22,24)
InChIKeyHHDIJHXQEOORPI-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.46
Rot. Bonds8

About 4-oxohexan-3-yl 2-benzamido-2-phenylacetate

4-oxohexan-3-yl 2-benzamido-2-phenylacetate (PubChem CID 118265046) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-oxohexan-3-yl 2-benzamido-2-phenylacetate.

Molecular Properties

Compound Name4-oxohexan-3-yl 2-benzamido-2-phenylacetate
PubChem CID118265046
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name4-oxohexan-3-yl 2-benzamido-2-phenylacetate
SMILESCCC(=O)C(CC)OC(=O)C(NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-3-17(23)18(4-2)26-21(25)19(15-11-7-5-8-12-15)22-20(24)16-13-9-6-10-14-16/h5-14,18-19H,3-4H2,1-2H3,(H,22,24)
InChIKeyHHDIJHXQEOORPI-UHFFFAOYSA-N
XLogP3.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate
CID 5147051
ethyl 3-benzamido-2-oxo-3-phenylpropanoate
CID 11809094
2-[(3-ethoxybenzoyl)amino]-2-phenylacetic acid
CID 108801730
methyl 2-[(4-iodobenzoyl)amino]-2-phenylacetate
CID 62109861
methyl (2R)-2-[(3-bromobenzoyl)amino]-2-phenylacetate
CID 40541065
N-(1-bromo-2-oxobutyl)benzamide
CID 13139261
N-(1-chloro-2-oxobutyl)benzamide
CID 13139265
N-(2-hydrazinyl-2-oxo-1-phenylethyl)benzamide
CID 4534244
[2-oxo-2-(pentylamino)ethyl] 2-benzamido-2-phenylacetate
CID 55459412
N-(2-amino-2-oxo-1-phenylethyl)-3,4,5-triethoxybenzamide
CID 51308652
N-[(1R)-2-(2-butan-2-ylidenehydrazinyl)-2-oxo-1-phenylethyl]benzamide
CID 7230019
ethyl 2-benzamido-2-(3,4,5-trimethoxyphenyl)acetate
CID 134847437

Frequently Asked Questions

What is the IUPAC name of 4-oxohexan-3-yl 2-benzamido-2-phenylacetate?
The IUPAC name of 4-oxohexan-3-yl 2-benzamido-2-phenylacetate (CID 118265046) is 4-oxohexan-3-yl 2-benzamido-2-phenylacetate.
What is the SMILES notation for 4-oxohexan-3-yl 2-benzamido-2-phenylacetate?
The canonical SMILES for 4-oxohexan-3-yl 2-benzamido-2-phenylacetate is CCC(=O)C(CC)OC(=O)C(NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-oxohexan-3-yl 2-benzamido-2-phenylacetate?
The InChIKey is HHDIJHXQEOORPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-17(23)18(4-2)26-21(25)19(15-11-7-5-8-12-15)22-20(24)16-13-9-6-10-14-16/h5-14,18-19H,3-4H2,1-2H3,(H,22,24).
What are the key properties of 4-oxohexan-3-yl 2-benzamido-2-phenylacetate?
4-oxohexan-3-yl 2-benzamido-2-phenylacetate has a molecular weight of 353.42 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohexan-3-yl 2-benzamido-2-phenylacetate is sourced from PubChem (CID 118265046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).