2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid

C26H26FNO4 — CID 126508633

IUPAC2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(OCC(=O)O)cc2)cc1)c1cccc(F)c1
InChIInChI=1S/C26H26FNO4/c1-2-3-7-25(29)28(23-6-4-5-22(27)16-23)17-19-8-10-20(11-9-19)21-12-14-24(15-13-21)32-18-26(30)31/h4-6,8-16H,2-3,7,17-18H2,1H3,(H,30,31)
InChIKeyNPBCXBMRRPORQY-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.68
Rot. Bonds10

About 2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid

2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid (PubChem CID 126508633) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid
PubChem CID126508633
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(OCC(=O)O)cc2)cc1)c1cccc(F)c1
InChIInChI=1S/C26H26FNO4/c1-2-3-7-25(29)28(23-6-4-5-22(27)16-23)17-19-8-10-20(11-9-19)21-12-14-24(15-13-21)32-18-26(30)31/h4-6,8-16H,2-3,7,17-18H2,1H3,(H,30,31)
InChIKeyNPBCXBMRRPORQY-UHFFFAOYSA-N
XLogP5.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid (CID 126508633) is 2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid is CCCCC(=O)N(Cc1ccc(-c2ccc(OCC(=O)O)cc2)cc1)c1cccc(F)c1.
What is the InChIKey of 2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid?
The InChIKey is NPBCXBMRRPORQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-2-3-7-25(29)28(23-6-4-5-22(27)16-23)17-19-8-10-20(11-9-19)21-12-14-24(15-13-21)32-18-26(30)31/h4-6,8-16H,2-3,7,17-18H2,1H3,(H,30,31).
What are the key properties of 2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid?
2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid has a molecular weight of 435.50 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]acetic acid is sourced from PubChem (CID 126508633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).