2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid

C18H13F2NO3 — CID 10853784

IUPAC2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid
SMILESO=C(O)C(Oc1ccccc1-n1cccc1)c1cc(F)cc(F)c1
InChIInChI=1S/C18H13F2NO3/c19-13-9-12(10-14(20)11-13)17(18(22)23)24-16-6-2-1-5-15(16)21-7-3-4-8-21/h1-11,17H,(H,22,23)
InChIKeyPIHJMOCAPLQQKE-UHFFFAOYSA-N
MW329.30 g/mol
LogP3.96
Rot. Bonds5

About 2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid

2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid (PubChem CID 10853784) has the molecular formula C18H13F2NO3 and a molecular weight of 329.30 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid
PubChem CID10853784
Molecular FormulaC18H13F2NO3
Molecular Weight329.30 g/mol
Exact Mass329.09
IUPAC Name2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid
SMILESO=C(O)C(Oc1ccccc1-n1cccc1)c1cc(F)cc(F)c1
InChIInChI=1S/C18H13F2NO3/c19-13-9-12(10-14(20)11-13)17(18(22)23)24-16-6-2-1-5-15(16)21-7-3-4-8-21/h1-11,17H,(H,22,23)
InChIKeyPIHJMOCAPLQQKE-UHFFFAOYSA-N
XLogP3.96
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid?
The IUPAC name of 2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid (CID 10853784) is 2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid.
What is the SMILES notation for 2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid?
The canonical SMILES for 2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid is O=C(O)C(Oc1ccccc1-n1cccc1)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid?
The InChIKey is PIHJMOCAPLQQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO3/c19-13-9-12(10-14(20)11-13)17(18(22)23)24-16-6-2-1-5-15(16)21-7-3-4-8-21/h1-11,17H,(H,22,23).
What are the key properties of 2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid?
2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid has a molecular weight of 329.30 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-2-(2-pyrrol-1-ylphenoxy)acetic acid is sourced from PubChem (CID 10853784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).