3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid

C18H13F3O5 — CID 178077175

IUPAC3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C2OC=CO2)c(OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C18H13F3O5/c19-18(20,21)14-9-12(16(22)23)8-13(17-24-6-7-25-17)15(14)26-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,22,23)
InChIKeyQWFLDDQCGWLOGA-UHFFFAOYSA-N
MW366.29 g/mol
LogP4.50
Rot. Bonds5

About 3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid

3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid (PubChem CID 178077175) has the molecular formula C18H13F3O5 and a molecular weight of 366.29 g/mol. Its IUPAC name is 3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid
PubChem CID178077175
Molecular FormulaC18H13F3O5
Molecular Weight366.29 g/mol
Exact Mass366.07
IUPAC Name3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C2OC=CO2)c(OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C18H13F3O5/c19-18(20,21)14-9-12(16(22)23)8-13(17-24-6-7-25-17)15(14)26-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,22,23)
InChIKeyQWFLDDQCGWLOGA-UHFFFAOYSA-N
XLogP4.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077193
3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077157
5-fluoro-2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 19888148
2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077153
methyl 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoate
CID 178077070
2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 23450801
4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 67852873
3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoic acid
CID 24899884
1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene
CID 90300169
2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole
CID 178077173
3-fluoro-5-phenylmethoxybenzoic acid
CID 18971714
3-[[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]amino]propanoic acid
CID 174238704

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid (CID 178077175) is 3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C2OC=CO2)c(OCc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid?
The InChIKey is QWFLDDQCGWLOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O5/c19-18(20,21)14-9-12(16(22)23)8-13(17-24-6-7-25-17)15(14)26-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,22,23).
What are the key properties of 3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid?
3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid has a molecular weight of 366.29 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 178077175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).