(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate

C23H22O6 — CID 84559638

IUPAC(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)OCc1cc(=O)c(OCc2ccccc2)co1
InChIInChI=1S/C23H22O6/c1-16-7-6-8-17(2)23(16)29-15-22(25)28-13-19-11-20(24)21(14-26-19)27-12-18-9-4-3-5-10-18/h3-11,14H,12-13,15H2,1-2H3
InChIKeyBNYZOOFGAYMJBP-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.96
Rot. Bonds8

About (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate

(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate (PubChem CID 84559638) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate
PubChem CID84559638
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)OCc1cc(=O)c(OCc2ccccc2)co1
InChIInChI=1S/C23H22O6/c1-16-7-6-8-17(2)23(16)29-15-22(25)28-13-19-11-20(24)21(14-26-19)27-12-18-9-4-3-5-10-18/h3-11,14H,12-13,15H2,1-2H3
InChIKeyBNYZOOFGAYMJBP-UHFFFAOYSA-N
XLogP3.96
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate
CID 84559736
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
CID 84559516
(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 (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558631
2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637
2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one
CID 123388301
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
2-(hydroxymethyl)-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 71683737
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 4503699
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
CID 167915613
8-methyl-4-phenylmethoxynaphthalene-2-carboxylic acid
CID 118562139

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate (CID 84559638) is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate is Cc1cccc(C)c1OCC(=O)OCc1cc(=O)c(OCc2ccccc2)co1.
What is the InChIKey of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is BNYZOOFGAYMJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-16-7-6-8-17(2)23(16)29-15-22(25)28-13-19-11-20(24)21(14-26-19)27-12-18-9-4-3-5-10-18/h3-11,14H,12-13,15H2,1-2H3.
What are the key properties of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate?
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 394.42 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 84559638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).