5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one

C17H18O5 — CID 10614293

IUPAC5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one
SMILESC=CCOCc1cc(=O)c(OCc2ccc(OC)cc2)co1
InChIInChI=1S/C17H18O5/c1-3-8-20-11-15-9-16(18)17(12-21-15)22-10-13-4-6-14(19-2)7-5-13/h3-7,9,12H,1,8,10-11H2,2H3
InChIKeyAATFSPJEYCVWEH-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.93
Rot. Bonds8

About 5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one

5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one (PubChem CID 10614293) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one
PubChem CID10614293
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one
SMILESC=CCOCc1cc(=O)c(OCc2ccc(OC)cc2)co1
InChIInChI=1S/C17H18O5/c1-3-8-20-11-15-9-16(18)17(12-21-15)22-10-13-4-6-14(19-2)7-5-13/h3-7,9,12H,1,8,10-11H2,2H3
InChIKeyAATFSPJEYCVWEH-UHFFFAOYSA-N
XLogP2.93
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one
CID 138542850
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178463
[5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate
CID 155126037
5-hydroxy-2-(prop-2-enoxymethyl)pyran-4-one
CID 10856113
1,2-bis[(4-methoxyphenyl)methoxy]-4-prop-2-enylbenzene
CID 54397178
2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 82063981
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate
CID 84559736
2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one
CID 123388301
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
CID 84559516
2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one
CID 154989493
2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one?
The IUPAC name of 5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one (CID 10614293) is 5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one is C=CCOCc1cc(=O)c(OCc2ccc(OC)cc2)co1.
What is the InChIKey of 5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one?
The InChIKey is AATFSPJEYCVWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-3-8-20-11-15-9-16(18)17(12-21-15)22-10-13-4-6-14(19-2)7-5-13/h3-7,9,12H,1,8,10-11H2,2H3.
What are the key properties of 5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one?
5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one has a molecular weight of 302.33 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one is sourced from PubChem (CID 10614293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).