methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate

C18H17F3O3 — CID 71192054

IUPACmethyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate
SMILESCCCc1ccc(-c2ccc(OC(F)(F)F)c(C(=O)OC)c2)cc1
InChIInChI=1S/C18H17F3O3/c1-3-4-12-5-7-13(8-6-12)14-9-10-16(24-18(19,20)21)15(11-14)17(22)23-2/h5-11H,3-4H2,1-2H3
InChIKeyLYPJMEPJCFMEIL-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.99
Rot. Bonds5

About methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate

methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate (PubChem CID 71192054) has the molecular formula C18H17F3O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate
PubChem CID71192054
Molecular FormulaC18H17F3O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Namemethyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate
SMILESCCCc1ccc(-c2ccc(OC(F)(F)F)c(C(=O)OC)c2)cc1
InChIInChI=1S/C18H17F3O3/c1-3-4-12-5-7-13(8-6-12)14-9-10-16(24-18(19,20)21)15(11-14)17(22)23-2/h5-11H,3-4H2,1-2H3
InChIKeyLYPJMEPJCFMEIL-UHFFFAOYSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[4-(4-propylphenyl)phenyl]benzene
CID 118474676
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate
CID 172650963
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate
CID 46317670
methyl 2,3-difluoro-4-(4-propylphenyl)benzoate
CID 142331616
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate
CID 46317929
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate (CID 71192054) is methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate is CCCc1ccc(-c2ccc(OC(F)(F)F)c(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate?
The InChIKey is LYPJMEPJCFMEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3/c1-3-4-12-5-7-13(8-6-12)14-9-10-16(24-18(19,20)21)15(11-14)17(22)23-2/h5-11H,3-4H2,1-2H3.
What are the key properties of methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate?
methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate has a molecular weight of 338.33 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 71192054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).