4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one

C18H21NO3 — CID 14470147

IUPAC4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one
SMILESCCC#CCC(C)C(=O)N1C(=O)OC(c2ccccc2)C1C
InChIInChI=1S/C18H21NO3/c1-4-5-7-10-13(2)17(20)19-14(3)16(22-18(19)21)15-11-8-6-9-12-15/h6,8-9,11-14,16H,4,10H2,1-3H3
InChIKeyMTAHOMQIDOEEBG-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.53
Rot. Bonds3

About 4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one

4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 14470147) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one
PubChem CID14470147
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one
SMILESCCC#CCC(C)C(=O)N1C(=O)OC(c2ccccc2)C1C
InChIInChI=1S/C18H21NO3/c1-4-5-7-10-13(2)17(20)19-14(3)16(22-18(19)21)15-11-8-6-9-12-15/h6,8-9,11-14,16H,4,10H2,1-3H3
InChIKeyMTAHOMQIDOEEBG-UHFFFAOYSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one (CID 14470147) is 4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one is CCC#CCC(C)C(=O)N1C(=O)OC(c2ccccc2)C1C.
What is the InChIKey of 4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is MTAHOMQIDOEEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-5-7-10-13(2)17(20)19-14(3)16(22-18(19)21)15-11-8-6-9-12-15/h6,8-9,11-14,16H,4,10H2,1-3H3.
What are the key properties of 4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one?
4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 299.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 14470147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).