methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate

C22H28O4 — CID 67666709

IUPACmethyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate
SMILESCOC(=O)C(C(C)c1ccc(OCc2ccccc2)cc1)C(O)C(C)C
InChIInChI=1S/C22H28O4/c1-15(2)21(23)20(22(24)25-4)16(3)18-10-12-19(13-11-18)26-14-17-8-6-5-7-9-17/h5-13,15-16,20-21,23H,14H2,1-4H3
InChIKeyMXVLYJUHLQINFA-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.18
Rot. Bonds8

About methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate

methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate (PubChem CID 67666709) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate
PubChem CID67666709
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namemethyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate
SMILESCOC(=O)C(C(C)c1ccc(OCc2ccccc2)cc1)C(O)C(C)C
InChIInChI=1S/C22H28O4/c1-15(2)21(23)20(22(24)25-4)16(3)18-10-12-19(13-11-18)26-14-17-8-6-5-7-9-17/h5-13,15-16,20-21,23H,14H2,1-4H3
InChIKeyMXVLYJUHLQINFA-UHFFFAOYSA-N
XLogP4.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate
CID 67666710
methyl 3-hydroxy-2-methoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 18443703
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate
CID 67665514
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561
benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11750488
2-methoxy-1-(4-phenylmethoxyphenyl)ethanol
CID 13050554
methyl (2R,3R)-2-benzamido-3-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 135065937
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate?
The IUPAC name of methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate (CID 67666709) is methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate.
What is the SMILES notation for methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate?
The canonical SMILES for methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate is COC(=O)C(C(C)c1ccc(OCc2ccccc2)cc1)C(O)C(C)C.
What is the InChIKey of methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate?
The InChIKey is MXVLYJUHLQINFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-15(2)21(23)20(22(24)25-4)16(3)18-10-12-19(13-11-18)26-14-17-8-6-5-7-9-17/h5-13,15-16,20-21,23H,14H2,1-4H3.
What are the key properties of methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate?
methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate has a molecular weight of 356.46 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate is sourced from PubChem (CID 67666709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).