2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione

C20H20FNO3 — CID 14499625

IUPAC2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C(CF)CCCOCc1ccccc1
InChIInChI=1S/C20H20FNO3/c21-13-16(9-6-12-25-14-15-7-2-1-3-8-15)22-19(23)17-10-4-5-11-18(17)20(22)24/h1-5,7-8,10-11,16H,6,9,12-14H2
InChIKeyTWQUYDZTPMLBKH-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.62
Rot. Bonds8

About 2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione

2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione (PubChem CID 14499625) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione
PubChem CID14499625
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C(CF)CCCOCc1ccccc1
InChIInChI=1S/C20H20FNO3/c21-13-16(9-6-12-25-14-15-7-2-1-3-8-15)22-19(23)17-10-4-5-11-18(17)20(22)24/h1-5,7-8,10-11,16H,6,9,12-14H2
InChIKeyTWQUYDZTPMLBKH-UHFFFAOYSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-5-phenylmethoxypentan-2-ol
CID 14003295
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396
2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione
CID 122231020
2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione
CID 14452109
1,1,1-trifluoro-5-phenylmethoxypentan-2-amine
CID 12008692
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
2-(1-phenyl-3-phosphorosooxypropan-2-yl)isoindole-1,3-dione
CID 70092565
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione
CID 58295861
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione (CID 14499625) is 2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C(CF)CCCOCc1ccccc1.
What is the InChIKey of 2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione?
The InChIKey is TWQUYDZTPMLBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c21-13-16(9-6-12-25-14-15-7-2-1-3-8-15)22-19(23)17-10-4-5-11-18(17)20(22)24/h1-5,7-8,10-11,16H,6,9,12-14H2.
What are the key properties of 2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione?
2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione has a molecular weight of 341.38 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 14499625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).