2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one

C20H20O4 — CID 123388301

IUPAC2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one
SMILESC=CC(=CC=CC)OCc1cc(=O)c(OCc2ccccc2)co1
InChIInChI=1S/C20H20O4/c1-3-5-11-17(4-2)22-14-18-12-19(21)20(15-23-18)24-13-16-9-7-6-8-10-16/h3-12,15H,2,13-14H2,1H3
InChIKeyLAOBMTFHONADIT-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.38
Rot. Bonds8

About 2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one

2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one (PubChem CID 123388301) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one.

Molecular Properties

Compound Name2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one
PubChem CID123388301
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one
SMILESC=CC(=CC=CC)OCc1cc(=O)c(OCc2ccccc2)co1
InChIInChI=1S/C20H20O4/c1-3-5-11-17(4-2)22-14-18-12-19(21)20(15-23-18)24-13-16-9-7-6-8-10-16/h3-12,15H,2,13-14H2,1H3
InChIKeyLAOBMTFHONADIT-UHFFFAOYSA-N
XLogP4.38
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
CID 84559516
(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558631
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 84559638
2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate
CID 84558689
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate
CID 84558880
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate
CID 84559736
5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one
CID 10614293
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate
CID 84563806
N-(2-carbamoylphenyl)-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 42227017
2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one
CID 901645

Frequently Asked Questions

What is the IUPAC name of 2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one?
The IUPAC name of 2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one (CID 123388301) is 2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one.
What is the SMILES notation for 2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one?
The canonical SMILES for 2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one is C=CC(=CC=CC)OCc1cc(=O)c(OCc2ccccc2)co1.
What is the InChIKey of 2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one?
The InChIKey is LAOBMTFHONADIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-3-5-11-17(4-2)22-14-18-12-19(21)20(15-23-18)24-13-16-9-7-6-8-10-16/h3-12,15H,2,13-14H2,1H3.
What are the key properties of 2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one?
2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one has a molecular weight of 324.38 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one is sourced from PubChem (CID 123388301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).