3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid

C26H17F3O3 — CID 10025908

IUPAC3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2-c2cc(F)ccc2OCc2ccc(F)cc2F)c1
InChIInChI=1S/C26H17F3O3/c27-19-10-11-25(32-15-18-8-9-20(28)14-24(18)29)23(13-19)22-7-2-1-6-21(22)16-4-3-5-17(12-16)26(30)31/h1-14H,15H2,(H,30,31)
InChIKeyDTQJAQMJPWQIIE-UHFFFAOYSA-N
MW434.41 g/mol
LogP6.72
Rot. Bonds6

About 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid

3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid (PubChem CID 10025908) has the molecular formula C26H17F3O3 and a molecular weight of 434.41 g/mol. Its IUPAC name is 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid
PubChem CID10025908
Molecular FormulaC26H17F3O3
Molecular Weight434.41 g/mol
Exact Mass434.11
IUPAC Name3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2-c2cc(F)ccc2OCc2ccc(F)cc2F)c1
InChIInChI=1S/C26H17F3O3/c27-19-10-11-25(32-15-18-8-9-20(28)14-24(18)29)23(13-19)22-7-2-1-6-21(22)16-4-3-5-17(12-16)26(30)31/h1-14H,15H2,(H,30,31)
InChIKeyDTQJAQMJPWQIIE-UHFFFAOYSA-N
XLogP6.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 62198104
ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid
CID 158371188
3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 159385458
3-fluoro-4-[(2-methoxyphenoxy)methyl]benzoic acid
CID 63072909
3-fluoro-4-[(2-methylphenoxy)methyl]benzoic acid
CID 63073082
5-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylic acid
CID 58854342
5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
CID 10310352
2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid
CID 10076363
3-fluoro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzoic acid
CID 107714150
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid
CID 58854194

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid (CID 10025908) is 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccccc2-c2cc(F)ccc2OCc2ccc(F)cc2F)c1.
What is the InChIKey of 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid?
The InChIKey is DTQJAQMJPWQIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3O3/c27-19-10-11-25(32-15-18-8-9-20(28)14-24(18)29)23(13-19)22-7-2-1-6-21(22)16-4-3-5-17(12-16)26(30)31/h1-14H,15H2,(H,30,31).
What are the key properties of 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid?
3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid has a molecular weight of 434.41 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid is sourced from PubChem (CID 10025908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).