ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate

C19H21F3O4 — CID 54302200

IUPACethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate
SMILESCCOC(=O)C(Cc1ccc2ccccc2c1)C(O)(OCC)C(F)(F)F
InChIInChI=1S/C19H21F3O4/c1-3-25-17(23)16(18(24,26-4-2)19(20,21)22)12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11,16,24H,3-4,12H2,1-2H3
InChIKeySFAIFIMEKYMOBX-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.85
Rot. Bonds7

About ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate

ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate (PubChem CID 54302200) has the molecular formula C19H21F3O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate
PubChem CID54302200
Molecular FormulaC19H21F3O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC Nameethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate
SMILESCCOC(=O)C(Cc1ccc2ccccc2c1)C(O)(OCC)C(F)(F)F
InChIInChI=1S/C19H21F3O4/c1-3-25-17(23)16(18(24,26-4-2)19(20,21)22)12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11,16,24H,3-4,12H2,1-2H3
InChIKeySFAIFIMEKYMOBX-UHFFFAOYSA-N
XLogP3.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
CID 125487016
ethyl 2-diethoxyphosphoryl-3-naphthalen-2-ylpropanoate
CID 90197847
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-ylpropanoate
CID 101149454
ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
CID 71001645
2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate
CID 157426488
butyl 2-methyl-3-naphthalen-2-ylpropanoate
CID 102047735
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl (2R)-2-benzyl-3-ethyl-3-hydroxypentanoate
CID 102079184
ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate
CID 102368601
ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
CID 177414354

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate?
The IUPAC name of ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate (CID 54302200) is ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate.
What is the SMILES notation for ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate?
The canonical SMILES for ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate is CCOC(=O)C(Cc1ccc2ccccc2c1)C(O)(OCC)C(F)(F)F.
What is the InChIKey of ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate?
The InChIKey is SFAIFIMEKYMOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O4/c1-3-25-17(23)16(18(24,26-4-2)19(20,21)22)12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11,16,24H,3-4,12H2,1-2H3.
What are the key properties of ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate?
ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate has a molecular weight of 370.37 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate is sourced from PubChem (CID 54302200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).