5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one

C14H16O3 — CID 23250319

IUPAC5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one
SMILESCOc1ccc(C2CC(=O)C(=C(C)C)O2)cc1
InChIInChI=1S/C14H16O3/c1-9(2)14-12(15)8-13(17-14)10-4-6-11(16-3)7-5-10/h4-7,13H,8H2,1-3H3
InChIKeyJJNHYPUVSYZMAX-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.02
Rot. Bonds2

About 5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one

5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one (PubChem CID 23250319) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one
PubChem CID23250319
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one
SMILESCOc1ccc(C2CC(=O)C(=C(C)C)O2)cc1
InChIInChI=1S/C14H16O3/c1-9(2)14-12(15)8-13(17-14)10-4-6-11(16-3)7-5-10/h4-7,13H,8H2,1-3H3
InChIKeyJJNHYPUVSYZMAX-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one
CID 23250317
5-(4-methoxyphenyl)-5,6-dihydrothieno[3,2-b]pyran-7-one
CID 13352399
(2R)-5,6-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163019065
7-fluoro-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 5271543
(3S)-3-(4-methoxyphenyl)-2,3-dihydrobenzo[f]chromen-1-one
CID 102367587
2,4-bis(4-methoxyphenyl)-2,3-dihydropyran-6-one
CID 71347213
2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
CID 166627035
(5S)-5-(4-methoxyphenyl)oxolan-2-one
CID 12862881
6-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 86216518
4-[(2R)-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]benzoic acid
CID 93179406
(2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608075
(2S)-2-(4-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 853029

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one (CID 23250319) is 5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one is COc1ccc(C2CC(=O)C(=C(C)C)O2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one?
The InChIKey is JJNHYPUVSYZMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9(2)14-12(15)8-13(17-14)10-4-6-11(16-3)7-5-10/h4-7,13H,8H2,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one?
5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one has a molecular weight of 232.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one is sourced from PubChem (CID 23250319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).