2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid

C22H22FNO4 — CID 134537607

IUPAC2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid
SMILESCCCCC(=O)N(CC#Cc1ccc(OCC(=O)O)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H22FNO4/c1-2-3-6-21(25)24(19-11-9-18(23)10-12-19)15-4-5-17-7-13-20(14-8-17)28-16-22(26)27/h7-14H,2-3,6,15-16H2,1H3,(H,26,27)
InChIKeyHZQKKCXJIIHXFY-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.86
Rot. Bonds8

About 2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid

2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid (PubChem CID 134537607) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid
PubChem CID134537607
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid
SMILESCCCCC(=O)N(CC#Cc1ccc(OCC(=O)O)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H22FNO4/c1-2-3-6-21(25)24(19-11-9-18(23)10-12-19)15-4-5-17-7-13-20(14-8-17)28-16-22(26)27/h7-14H,2-3,6,15-16H2,1H3,(H,26,27)
InChIKeyHZQKKCXJIIHXFY-UHFFFAOYSA-N
XLogP3.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.86
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

acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid
CID 172689792
N-[3-(4-hydroxyphenyl)prop-2-ynyl]-N-phenylpentanamide
CID 126509432
N-ethyl-N-(4-fluorophenyl)hexanamide
CID 78806862
N-[3-(4-fluorophenyl)prop-2-ynyl]pentanamide
CID 90548082
N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide
CID 126508111
2-(4-aminophenoxy)-N-ethyl-N-(4-fluorophenyl)acetamide
CID 61027807
2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 129167647
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
N-butyl-4-(4-fluorophenoxy)-N-methylbutanamide
CID 110487595
2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid
CID 170466677
N-ethyl-N-(4-fluorophenyl)-4-methoxybutanamide
CID 78883434
1-ethoxy-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 14744785

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid (CID 134537607) is 2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid is CCCCC(=O)N(CC#Cc1ccc(OCC(=O)O)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid?
The InChIKey is HZQKKCXJIIHXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-2-3-6-21(25)24(19-11-9-18(23)10-12-19)15-4-5-17-7-13-20(14-8-17)28-16-22(26)27/h7-14H,2-3,6,15-16H2,1H3,(H,26,27).
What are the key properties of 2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid?
2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid has a molecular weight of 383.42 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid is sourced from PubChem (CID 134537607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).