(5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one

C20H17NO2 — CID 154713605

IUPAC(5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one
SMILESC#C[C@H](c1ccccc1)[C@@]1(C)OC(c2cccc(C)c2)=NC1=O
InChIInChI=1S/C20H17NO2/c1-4-17(15-10-6-5-7-11-15)20(3)19(22)21-18(23-20)16-12-8-9-14(2)13-16/h1,5-13,17H,2-3H3/t17-,20-/m1/s1
InChIKeyUAYNZFVXAPJWIC-YLJYHZDGSA-N
MW303.36 g/mol
LogP3.47
Rot. Bonds3

About (5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one

(5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one (PubChem CID 154713605) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is (5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one
PubChem CID154713605
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name(5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one
SMILESC#C[C@H](c1ccccc1)[C@@]1(C)OC(c2cccc(C)c2)=NC1=O
InChIInChI=1S/C20H17NO2/c1-4-17(15-10-6-5-7-11-15)20(3)19(22)21-18(23-20)16-12-8-9-14(2)13-16/h1,5-13,17H,2-3H3/t17-,20-/m1/s1
InChIKeyUAYNZFVXAPJWIC-YLJYHZDGSA-N
XLogP3.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one?
The IUPAC name of (5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one (CID 154713605) is (5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one.
What is the SMILES notation for (5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one?
The canonical SMILES for (5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one is C#C[C@H](c1ccccc1)[C@@]1(C)OC(c2cccc(C)c2)=NC1=O.
What is the InChIKey of (5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one?
The InChIKey is UAYNZFVXAPJWIC-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H17NO2/c1-4-17(15-10-6-5-7-11-15)20(3)19(22)21-18(23-20)16-12-8-9-14(2)13-16/h1,5-13,17H,2-3H3/t17-,20-/m1/s1.
What are the key properties of (5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one?
(5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one has a molecular weight of 303.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-2-(3-methylphenyl)-5-[(1R)-1-phenylprop-2-ynyl]-1,3-oxazol-4-one is sourced from PubChem (CID 154713605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).