3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one

C17H19NO3 — CID 123161521

IUPAC3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one
SMILESCCC#CCC(C)C(=O)N1C(=O)OCC1c1ccccc1
InChIInChI=1S/C17H19NO3/c1-3-4-6-9-13(2)16(19)18-15(12-21-17(18)20)14-10-7-5-8-11-14/h5,7-8,10-11,13,15H,3,9,12H2,1-2H3
InChIKeyJQCRBXCQAQPASK-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.15
Rot. Bonds3

About 3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one

3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 123161521) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one
PubChem CID123161521
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one
SMILESCCC#CCC(C)C(=O)N1C(=O)OCC1c1ccccc1
InChIInChI=1S/C17H19NO3/c1-3-4-6-9-13(2)16(19)18-15(12-21-17(18)20)14-10-7-5-8-11-14/h5,7-8,10-11,13,15H,3,9,12H2,1-2H3
InChIKeyJQCRBXCQAQPASK-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.15
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

3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one
CID 14470147
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(4S)-3-[(2S)-2-[(1R)-1-hydroxyethyl]hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134837890
(2R,3R)-1,4-bis[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2,3-diphenylbutane-1,4-dione
CID 10482928
(3S)-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylbutanenitrile
CID 170640420
(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10023128
(4R)-3-[(2R,3S)-3-hydroxy-2-methylnonanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10936532
(4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063290
(4S)-4-phenyl-3-[(2R)-2-[(1S)-1-phenylethyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 126708215
(3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid
CID 146545185

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one (CID 123161521) is 3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one is CCC#CCC(C)C(=O)N1C(=O)OCC1c1ccccc1.
What is the InChIKey of 3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is JQCRBXCQAQPASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-4-6-9-13(2)16(19)18-15(12-21-17(18)20)14-10-7-5-8-11-14/h5,7-8,10-11,13,15H,3,9,12H2,1-2H3.
What are the key properties of 3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one?
3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 285.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 123161521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).