[(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate

C22H20F2O3 — CID 102076308

IUPAC[(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
SMILESCO[C@](C)(C(=O)O[C@@H](C)c1c(F)cccc1F)c1cccc2ccccc12
InChIInChI=1S/C22H20F2O3/c1-14(20-18(23)12-7-13-19(20)24)27-21(25)22(2,26-3)17-11-6-9-15-8-4-5-10-16(15)17/h4-14H,1-3H3/t14-,22-/m0/s1
InChIKeyYPRWEEYYTPISIK-FPTDNZKUSA-N
MW370.40 g/mol
LogP5.28
Rot. Bonds5

About [(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate

[(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate (PubChem CID 102076308) has the molecular formula C22H20F2O3 and a molecular weight of 370.40 g/mol. Its IUPAC name is [(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Name[(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
PubChem CID102076308
Molecular FormulaC22H20F2O3
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name[(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
SMILESCO[C@](C)(C(=O)O[C@@H](C)c1c(F)cccc1F)c1cccc2ccccc12
InChIInChI=1S/C22H20F2O3/c1-14(20-18(23)12-7-13-19(20)24)27-21(25)22(2,26-3)17-11-6-9-15-8-4-5-10-16(15)17/h4-14H,1-3H3/t14-,22-/m0/s1
InChIKeyYPRWEEYYTPISIK-FPTDNZKUSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.40
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-Fluoro-1-naphthyl)phthalide
CID 282432
[[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-naphthalen-1-ylmethyl] 2-methoxyacetate
CID 21336948
(S)-2-methoxy-2-(1-naphthyl)propanoic acid
CID 9834528
(R)-(-)-2-Methoxy-2-(1-naphthyl)propionic Acid
CID 9964629
2-Methoxy-2-(1-naphthyl)propionic Acid
CID 11218470
(2R,6S)-6-naphthalen-1-yloxane-2-carboxylic acid
CID 71453076
(2R,6S)-6-(Naphthalen-2-yl)oxane-2-carboxylic acid
CID 71456589
2-[(2-Methylpropan-2-yl)oxy]-2-(2-phenylphenyl)acetic acid
CID 89943929
Ethoxy(naphthalen-1-yl)phenylacetic acid
CID 59208
(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic Anhydride
CID 14984591
2-(4-Ethylphenyl)-2-oxoethyl 1-naphthoate
CID 902707
2-(4-Fluorophenyl)-2-oxoethyl 1-naphthoate
CID 2067801

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate?
The IUPAC name of [(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate (CID 102076308) is [(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate.
What is the SMILES notation for [(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate?
The canonical SMILES for [(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate is CO[C@](C)(C(=O)O[C@@H](C)c1c(F)cccc1F)c1cccc2ccccc12.
What is the InChIKey of [(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate?
The InChIKey is YPRWEEYYTPISIK-FPTDNZKUSA-N. The full InChI is InChI=1S/C22H20F2O3/c1-14(20-18(23)12-7-13-19(20)24)27-21(25)22(2,26-3)17-11-6-9-15-8-4-5-10-16(15)17/h4-14H,1-3H3/t14-,22-/m0/s1.
What are the key properties of [(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate?
[(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate has a molecular weight of 370.40 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,6-difluorophenyl)ethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate is sourced from PubChem (CID 102076308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).