(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate

C22H20O7 — CID 84559736

IUPAC(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate
SMILESCOc1cccc(OCC(=O)OCc2cc(=O)c(OCc3ccccc3)co2)c1
InChIInChI=1S/C22H20O7/c1-25-17-8-5-9-18(10-17)27-15-22(24)29-13-19-11-20(23)21(14-26-19)28-12-16-6-3-2-4-7-16/h2-11,14H,12-13,15H2,1H3
InChIKeyJIQPLIHNSFRBTF-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.35
Rot. Bonds9

About (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate

(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate (PubChem CID 84559736) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate.

Molecular Properties

Compound Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate
PubChem CID84559736
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate
SMILESCOc1cccc(OCC(=O)OCc2cc(=O)c(OCc3ccccc3)co2)c1
InChIInChI=1S/C22H20O7/c1-25-17-8-5-9-18(10-17)27-15-22(24)29-13-19-11-20(23)21(14-26-19)28-12-16-6-3-2-4-7-16/h2-11,14H,12-13,15H2,1H3
InChIKeyJIQPLIHNSFRBTF-UHFFFAOYSA-N
XLogP3.35
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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 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
benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1182996
(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558631
2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one
CID 123388301
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate
CID 42227317
benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 1182909
(4-methoxyphenyl)methyl 2-(3-aminophenoxy)acetate
CID 61310068

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate?
The IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate (CID 84559736) is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate.
What is the SMILES notation for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate?
The canonical SMILES for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate is COc1cccc(OCC(=O)OCc2cc(=O)c(OCc3ccccc3)co2)c1.
What is the InChIKey of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate?
The InChIKey is JIQPLIHNSFRBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-25-17-8-5-9-18(10-17)27-15-22(24)29-13-19-11-20(23)21(14-26-19)28-12-16-6-3-2-4-7-16/h2-11,14H,12-13,15H2,1H3.
What are the key properties of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate?
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate has a molecular weight of 396.40 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate is sourced from PubChem (CID 84559736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).