ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate

C22H26O5 — CID 67374003

IUPACethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate
SMILESCCCC(=O)C(c1ccc(OCc2ccccc2)cc1)C(O)C(=O)OCC
InChIInChI=1S/C22H26O5/c1-3-8-19(23)20(21(24)22(25)26-4-2)17-11-13-18(14-12-17)27-15-16-9-6-5-7-10-16/h5-7,9-14,20-21,24H,3-4,8,15H2,1-2H3
InChIKeyCTGBTJRGHCLEAN-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.64
Rot. Bonds10

About ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate

ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate (PubChem CID 67374003) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate
PubChem CID67374003
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Nameethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate
SMILESCCCC(=O)C(c1ccc(OCc2ccccc2)cc1)C(O)C(=O)OCC
InChIInChI=1S/C22H26O5/c1-3-8-19(23)20(21(24)22(25)26-4-2)17-11-13-18(14-12-17)27-15-16-9-6-5-7-10-16/h5-7,9-14,20-21,24H,3-4,8,15H2,1-2H3
InChIKeyCTGBTJRGHCLEAN-UHFFFAOYSA-N
XLogP3.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171250179
ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 69110170
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
CID 174424237
1-(4-phenylmethoxyphenyl)ethyl pentanoate
CID 67493531
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
CID 171867271
1-(4-phenylmethoxyphenyl)ethyl pentacosanoate
CID 23032602
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
3-hydroxy-3-(4-phenylmethoxyphenyl)propanamide
CID 110024303
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
2-(4-phenylmethoxyphenyl)ethyl butanoate
CID 67494063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate?
The IUPAC name of ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate (CID 67374003) is ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate.
What is the SMILES notation for ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate?
The canonical SMILES for ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate is CCCC(=O)C(c1ccc(OCc2ccccc2)cc1)C(O)C(=O)OCC.
What is the InChIKey of ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate?
The InChIKey is CTGBTJRGHCLEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-3-8-19(23)20(21(24)22(25)26-4-2)17-11-13-18(14-12-17)27-15-16-9-6-5-7-10-16/h5-7,9-14,20-21,24H,3-4,8,15H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate?
ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate has a molecular weight of 370.45 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate is sourced from PubChem (CID 67374003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).