3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid

C28H19FO4 — CID 23122355

IUPAC3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccccc2OCC#Cc2ccc(-c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C28H19FO4/c29-24-16-14-22(15-17-24)21-12-10-20(11-13-21)5-4-18-32-26-8-1-2-9-27(26)33-25-7-3-6-23(19-25)28(30)31/h1-3,6-17,19H,18H2,(H,30,31)
InChIKeyNNGMPFQOZCRKQW-UHFFFAOYSA-N
MW438.45 g/mol
LogP6.41
Rot. Bonds6

About 3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid

3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid (PubChem CID 23122355) has the molecular formula C28H19FO4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
PubChem CID23122355
Molecular FormulaC28H19FO4
Molecular Weight438.45 g/mol
Exact Mass438.13
IUPAC Name3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccccc2OCC#Cc2ccc(-c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C28H19FO4/c29-24-16-14-22(15-17-24)21-12-10-20(11-13-21)5-4-18-32-26-8-1-2-9-27(26)33-25-7-3-6-23(19-25)28(30)31/h1-3,6-17,19H,18H2,(H,30,31)
InChIKeyNNGMPFQOZCRKQW-UHFFFAOYSA-N
XLogP6.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid
CID 23122371
3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
CID 23122341
1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene
CID 13313471
3-(2-cyano-3-fluorophenoxy)benzoic acid
CID 63943454
3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid
CID 23122298
3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid
CID 23122318
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid
CID 23122395
5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
CID 67519915
4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one
CID 71423525
3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid
CID 141049278
3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid
CID 23122311

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid?
The IUPAC name of 3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid (CID 23122355) is 3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid.
What is the SMILES notation for 3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid?
The canonical SMILES for 3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid is O=C(O)c1cccc(Oc2ccccc2OCC#Cc2ccc(-c3ccc(F)cc3)cc2)c1.
What is the InChIKey of 3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid?
The InChIKey is NNGMPFQOZCRKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FO4/c29-24-16-14-22(15-17-24)21-12-10-20(11-13-21)5-4-18-32-26-8-1-2-9-27(26)33-25-7-3-6-23(19-25)28(30)31/h1-3,6-17,19H,18H2,(H,30,31).
What are the key properties of 3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid?
3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid has a molecular weight of 438.45 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid is sourced from PubChem (CID 23122355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).