methyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate

C21H17F3O4 — CID 162396956

IUPACmethyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(O)(c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C21H17F3O4/c1-27-19(25)15-7-10-18(11-8-15)28-13-20(26,21(22,23)24)17-9-6-14-4-2-3-5-16(14)12-17/h2-12,26H,13H2,1H3
InChIKeyHQBUNIMPHAIDOM-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.46
Rot. Bonds5

About methyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate

methyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate (PubChem CID 162396956) has the molecular formula C21H17F3O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is methyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate
PubChem CID162396956
Molecular FormulaC21H17F3O4
Molecular Weight390.36 g/mol
Exact Mass390.11
IUPAC Namemethyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(O)(c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C21H17F3O4/c1-27-19(25)15-7-10-18(11-8-15)28-13-20(26,21(22,23)24)17-9-6-14-4-2-3-5-16(14)12-17/h2-12,26H,13H2,1H3
InChIKeyHQBUNIMPHAIDOM-UHFFFAOYSA-N
XLogP4.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[(1-Naphthyloxy)methyl]benzoic acid
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7-Methoxynaphthalene-1-carboxylic acid
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(3-Methyl-4-(4-phenoxybenzoyl)phenyl)acetic acid
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6-(3-Tert-butyl-4-methoxyphenyl)naphthalene-2-carboxylic acid
CID 9797765
4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yloxy)-benzoic acid
CID 9818688
2-Methyl-4-[4-methoxy-3-(5-phenylpentyloxy)phenyl]benzoic acid
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4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yloxy)-benzoic acid
CID 9884280

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate?
The IUPAC name of methyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate (CID 162396956) is methyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate.
What is the SMILES notation for methyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate?
The canonical SMILES for methyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate is COC(=O)c1ccc(OCC(O)(c2ccc3ccccc3c2)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate?
The InChIKey is HQBUNIMPHAIDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O4/c1-27-19(25)15-7-10-18(11-8-15)28-13-20(26,21(22,23)24)17-9-6-14-4-2-3-5-16(14)12-17/h2-12,26H,13H2,1H3.
What are the key properties of methyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate?
methyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate has a molecular weight of 390.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3,3-trifluoro-2-hydroxy-2-naphthalen-2-ylpropoxy)benzoate is sourced from PubChem (CID 162396956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).