(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate

C20H15BrO5 — CID 84558880

IUPAC(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate
SMILESO=C(OCc1cc(=O)c(OCc2ccccc2)co1)c1cccc(Br)c1
InChIInChI=1S/C20H15BrO5/c21-16-8-4-7-15(9-16)20(23)26-12-17-10-18(22)19(13-24-17)25-11-14-5-2-1-3-6-14/h1-10,13H,11-12H2
InChIKeyIHCFNEHFBUKREY-UHFFFAOYSA-N
MW415.24 g/mol
LogP4.34
Rot. Bonds6

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

(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate (PubChem CID 84558880) has the molecular formula C20H15BrO5 and a molecular weight of 415.24 g/mol. Its IUPAC name is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate.

Molecular Properties

Compound Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate
PubChem CID84558880
Molecular FormulaC20H15BrO5
Molecular Weight415.24 g/mol
Exact Mass414.01
IUPAC Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate
SMILESO=C(OCc1cc(=O)c(OCc2ccccc2)co1)c1cccc(Br)c1
InChIInChI=1S/C20H15BrO5/c21-16-8-4-7-15(9-16)20(23)26-12-17-10-18(22)19(13-24-17)25-11-14-5-2-1-3-6-14/h1-10,13H,11-12H2
InChIKeyIHCFNEHFBUKREY-UHFFFAOYSA-N
XLogP4.34
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
CID 167915613
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
CID 84559516
(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 2-(3-methoxyphenoxy)acetate
CID 84559736
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558631
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one
CID 123388301
3-bromo-N-(2-phenylmethoxyphenyl)benzamide
CID 54790844
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate?
The IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate (CID 84558880) is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate.
What is the SMILES notation for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate?
The canonical SMILES for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate is O=C(OCc1cc(=O)c(OCc2ccccc2)co1)c1cccc(Br)c1.
What is the InChIKey of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate?
The InChIKey is IHCFNEHFBUKREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrO5/c21-16-8-4-7-15(9-16)20(23)26-12-17-10-18(22)19(13-24-17)25-11-14-5-2-1-3-6-14/h1-10,13H,11-12H2.
What are the key properties of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate?
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate has a molecular weight of 415.24 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate is sourced from PubChem (CID 84558880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).