[(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate

C19H17NO3 — CID 58683376

IUPAC[(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C#CC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17NO3/c1-15(23-16(2)21)13-14-19(22)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15H,1-2H3/t15-/m0/s1
InChIKeyDNAVQTHMSVAXDF-HNNXBMFYSA-N
MW307.35 g/mol
LogP3.31
Rot. Bonds3

About [(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate

[(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate (PubChem CID 58683376) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is [(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate
PubChem CID58683376
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name[(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C#CC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17NO3/c1-15(23-16(2)21)13-14-19(22)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15H,1-2H3/t15-/m0/s1
InChIKeyDNAVQTHMSVAXDF-HNNXBMFYSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N,N-diphenylbut-2-ynamide
CID 57250810
[4-(diphenylcarbamoyloxy)-2,5-dimethylhexan-3-yl] N,N-diphenylcarbamate
CID 118271941
N-[4-(N-acetylanilino)phenyl]-N-phenylacetamide
CID 14470893
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
4-tri(propan-2-yl)silylbut-3-yn-2-yl N-methyl-N-phenylcarbamate
CID 102449591
3-ethoxy-2-oxo-N,N-diphenylbutanamide
CID 174477182
[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
benzene;1,1-diphenyl-3-propan-2-ylurea
CID 70614789
(1-acetyloxyethyldisulfanyl) benzoate
CID 174832481
bis(2,3-diacetyloxybutanedioic acid);phthalic acid
CID 175286949
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
(6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate
CID 42638322

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate?
The IUPAC name of [(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate (CID 58683376) is [(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate.
What is the SMILES notation for [(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate?
The canonical SMILES for [(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate is CC(=O)O[C@@H](C)C#CC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate?
The InChIKey is DNAVQTHMSVAXDF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-15(23-16(2)21)13-14-19(22)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15H,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate?
[(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate has a molecular weight of 307.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate is sourced from PubChem (CID 58683376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).