2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid

C21H18FNO3 — CID 153213696

IUPAC2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NCc2cccc(-c3ccccc3)c2)cc1F
InChIInChI=1S/C21H18FNO3/c22-19-12-18(9-10-20(19)26-14-21(24)25)23-13-15-5-4-8-17(11-15)16-6-2-1-3-7-16/h1-12,23H,13-14H2,(H,24,25)
InChIKeyWMHHBFMCSCOKOQ-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.57
Rot. Bonds7

About 2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid

2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid (PubChem CID 153213696) has the molecular formula C21H18FNO3 and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid
PubChem CID153213696
Molecular FormulaC21H18FNO3
Molecular Weight351.38 g/mol
Exact Mass351.13
IUPAC Name2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NCc2cccc(-c3ccccc3)c2)cc1F
InChIInChI=1S/C21H18FNO3/c22-19-12-18(9-10-20(19)26-14-21(24)25)23-13-15-5-4-8-17(11-15)16-6-2-1-3-7-16/h1-12,23H,13-14H2,(H,24,25)
InChIKeyWMHHBFMCSCOKOQ-UHFFFAOYSA-N
XLogP4.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid (CID 153213696) is 2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid is O=C(O)COc1ccc(NCc2cccc(-c3ccccc3)c2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid?
The InChIKey is WMHHBFMCSCOKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3/c22-19-12-18(9-10-20(19)26-14-21(24)25)23-13-15-5-4-8-17(11-15)16-6-2-1-3-7-16/h1-12,23H,13-14H2,(H,24,25).
What are the key properties of 2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid?
2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid has a molecular weight of 351.38 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid is sourced from PubChem (CID 153213696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).