4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid

C19H15FO5 — CID 170686155

IUPAC4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid
SMILESCC(C)(C#Cc1ccccc1)OC(=O)Oc1cc(C(=O)O)ccc1F
InChIInChI=1S/C19H15FO5/c1-19(2,11-10-13-6-4-3-5-7-13)25-18(23)24-16-12-14(17(21)22)8-9-15(16)20/h3-9,12H,1-2H3,(H,21,22)
InChIKeyHWOPSKJKXWPZBE-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.87
Rot. Bonds3

About 4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid

4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid (PubChem CID 170686155) has the molecular formula C19H15FO5 and a molecular weight of 342.32 g/mol. Its IUPAC name is 4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid
PubChem CID170686155
Molecular FormulaC19H15FO5
Molecular Weight342.32 g/mol
Exact Mass342.09
IUPAC Name4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid
SMILESCC(C)(C#Cc1ccccc1)OC(=O)Oc1cc(C(=O)O)ccc1F
InChIInChI=1S/C19H15FO5/c1-19(2,11-10-13-6-4-3-5-7-13)25-18(23)24-16-12-14(17(21)22)8-9-15(16)20/h3-9,12H,1-2H3,(H,21,22)
InChIKeyHWOPSKJKXWPZBE-UHFFFAOYSA-N
XLogP3.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
CID 177112268
4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
[2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate
CID 122392266
bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate
CID 175106539
[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium
CID 169051330
phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177111798
naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate
CID 177112056
[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169051204
[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051441
4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
CID 104651443
3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid
CID 170686633
bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate
CID 175112896

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid?
The IUPAC name of 4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid (CID 170686155) is 4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid?
The canonical SMILES for 4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid is CC(C)(C#Cc1ccccc1)OC(=O)Oc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid?
The InChIKey is HWOPSKJKXWPZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO5/c1-19(2,11-10-13-6-4-3-5-7-13)25-18(23)24-16-12-14(17(21)22)8-9-15(16)20/h3-9,12H,1-2H3,(H,21,22).
What are the key properties of 4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid?
4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid has a molecular weight of 342.32 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid is sourced from PubChem (CID 170686155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).