6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one

C16H15NO3 — CID 134970913

IUPAC6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one
SMILESC=C1C(=O)OC(C)CC1c1cc(-c2ccccc2)no1
InChIInChI=1S/C16H15NO3/c1-10-8-13(11(2)16(18)19-10)15-9-14(17-20-15)12-6-4-3-5-7-12/h3-7,9-10,13H,2,8H2,1H3
InChIKeyUNIRKMNRPWBMTR-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.32
Rot. Bonds2

About 6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one

6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one (PubChem CID 134970913) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one.

Molecular Properties

Compound Name6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one
PubChem CID134970913
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one
SMILESC=C1C(=O)OC(C)CC1c1cc(-c2ccccc2)no1
InChIInChI=1S/C16H15NO3/c1-10-8-13(11(2)16(18)19-10)15-9-14(17-20-15)12-6-4-3-5-7-12/h3-7,9-10,13H,2,8H2,1H3
InChIKeyUNIRKMNRPWBMTR-UHFFFAOYSA-N
XLogP3.32
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one
CID 134970915
4-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-6-methyl-3-methylideneoxan-2-one
CID 134970919
5-(1-methylpiperidin-4-yl)-3-phenyl-1,2-oxazole
CID 142020572
3-phenyl-5-piperidin-4-yl-1,2-oxazole
CID 59732015
3-phenyl-5-[(2S)-pyrrolidin-2-yl]-1,2-oxazole
CID 10242348
3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one
CID 11024216
(3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one
CID 101105045
(3S,5S)-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-5-methyloxolan-2-one
CID 41083030
3-phenyl-5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,2-oxazole
CID 56704921
(3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952058
5-(phenoxymethyl)-3-phenyl-1,2-oxazole
CID 1480808
5-phenyl-3-pyridin-4-yl-1,2-oxazole
CID 5112426

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one?
The IUPAC name of 6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one (CID 134970913) is 6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one.
What is the SMILES notation for 6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one?
The canonical SMILES for 6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one is C=C1C(=O)OC(C)CC1c1cc(-c2ccccc2)no1.
What is the InChIKey of 6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one?
The InChIKey is UNIRKMNRPWBMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-8-13(11(2)16(18)19-10)15-9-14(17-20-15)12-6-4-3-5-7-12/h3-7,9-10,13H,2,8H2,1H3.
What are the key properties of 6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one?
6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one has a molecular weight of 269.30 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one is sourced from PubChem (CID 134970913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).