methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate

C18H17F3O4 — CID 154717095

IUPACmethyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate
SMILESCOC(=O)c1ccc(CC(O)(c2ccccc2)C(F)(F)F)c(OC)c1
InChIInChI=1S/C18H17F3O4/c1-24-15-10-12(16(22)25-2)8-9-13(15)11-17(23,18(19,20)21)14-6-4-3-5-7-14/h3-10,23H,11H2,1-2H3
InChIKeyDJMRJRMTBGYNFJ-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.47
Rot. Bonds5

About methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate

methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate (PubChem CID 154717095) has the molecular formula C18H17F3O4 and a molecular weight of 354.32 g/mol. Its IUPAC name is methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate
PubChem CID154717095
Molecular FormulaC18H17F3O4
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Namemethyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate
SMILESCOC(=O)c1ccc(CC(O)(c2ccccc2)C(F)(F)F)c(OC)c1
InChIInChI=1S/C18H17F3O4/c1-24-15-10-12(16(22)25-2)8-9-13(15)11-17(23,18(19,20)21)14-6-4-3-5-7-14/h3-10,23H,11H2,1-2H3
InChIKeyDJMRJRMTBGYNFJ-UHFFFAOYSA-N
XLogP3.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methoxybenzoic Acid
CID 11461
4-Fluoro-3-phenoxybenzoic acid
CID 157032
4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
CID 2802556
4-Methyl-m-anisic acid
CID 81579
WS-5995 C
CID 10360755
Tecarfarin
CID 54718618
3'-Methoxy-biphenyl-3-carboxylic acid
CID 2759550
4-(3-methoxyphenyl)benzoic Acid
CID 2759551
2'-Methoxy[1,1'-biphenyl]-3-carboxylic acid
CID 2759547
4-(Heptyloxy)-4'-biphenylcarboxylic Acid
CID 4433908
4-(4-Tert-butylphenoxymethyl)benzoic acid
CID 585049
2-[4-[4-[[2-[(2-Methylpropan-2-Yl)oxycarbonyl]-3-Oxidanyl-4-(Trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic Acid
CID 11555148

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate?
The IUPAC name of methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate (CID 154717095) is methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate.
What is the SMILES notation for methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate?
The canonical SMILES for methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate is COC(=O)c1ccc(CC(O)(c2ccccc2)C(F)(F)F)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate?
The InChIKey is DJMRJRMTBGYNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4/c1-24-15-10-12(16(22)25-2)8-9-13(15)11-17(23,18(19,20)21)14-6-4-3-5-7-14/h3-10,23H,11H2,1-2H3.
What are the key properties of methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate?
methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate has a molecular weight of 354.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate is sourced from PubChem (CID 154717095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).