methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate

C22H22O4 — CID 52951685

IUPACmethyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate
SMILESCOC(=O)C(C)(C)C(O)c1ccc(Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H22O4/c1-22(2,21(24)25-3)20(23)16-9-11-18(12-10-16)26-19-13-8-15-6-4-5-7-17(15)14-19/h4-14,20,23H,1-3H3
InChIKeyBPSFUWPQPHSRIZ-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.86
Rot. Bonds5

About methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate

methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate (PubChem CID 52951685) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate
PubChem CID52951685
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Namemethyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate
SMILESCOC(=O)C(C)(C)C(O)c1ccc(Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H22O4/c1-22(2,21(24)25-3)20(23)16-9-11-18(12-10-16)26-19-13-8-15-6-4-5-7-17(15)14-19/h4-14,20,23H,1-3H3
InChIKeyBPSFUWPQPHSRIZ-UHFFFAOYSA-N
XLogP4.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249298
(R)-2-methyl-N-[1-(4-naphthalen-2-yloxyphenyl)ethyl]propane-2-sulfinamide
CID 151330065
2-methyl-N-[1-(4-naphthalen-2-yloxyphenyl)ethyl]propane-2-sulfinamide
CID 154591461
2-methoxy-2-methyl-1-naphthalen-2-ylpropan-1-ol
CID 79196831
N-methyl-1-(4-naphthalen-2-yloxyphenyl)ethanamine
CID 43285636
methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate
CID 79304282
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
methyl (2R)-2-amino-2-naphthalen-2-ylpropanoate
CID 90757177
methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 102280536
methyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-trimethylsilyloxypropanoate
CID 11066876
N-methylsulfonyl-4-naphthalen-2-yloxybenzamide
CID 66767288
2-(3,5-dinaphthalen-2-yloxyphenoxy)naphthalene
CID 135017313

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate?
The IUPAC name of methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate (CID 52951685) is methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate.
What is the SMILES notation for methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate?
The canonical SMILES for methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate is COC(=O)C(C)(C)C(O)c1ccc(Oc2ccc3ccccc3c2)cc1.
What is the InChIKey of methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate?
The InChIKey is BPSFUWPQPHSRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-22(2,21(24)25-3)20(23)16-9-11-18(12-10-16)26-19-13-8-15-6-4-5-7-17(15)14-19/h4-14,20,23H,1-3H3.
What are the key properties of methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate?
methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate has a molecular weight of 350.41 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate is sourced from PubChem (CID 52951685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).