4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol

C24H32FNO5 — CID 90729590

IUPAC4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol
SMILESCC(NCCOc1ccc(C2OC(C)(C)C(C)(C)O2)cc1F)C(O)c1ccc(O)cc1
InChIInChI=1S/C24H32FNO5/c1-15(21(28)16-6-9-18(27)10-7-16)26-12-13-29-20-11-8-17(14-19(20)25)22-30-23(2,3)24(4,5)31-22/h6-11,14-15,21-22,26-28H,12-13H2,1-5H3
InChIKeyZQNUZCFHHYZVHT-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.22
Rot. Bonds8

About 4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol

4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol (PubChem CID 90729590) has the molecular formula C24H32FNO5 and a molecular weight of 433.52 g/mol. Its IUPAC name is 4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol.

Molecular Properties

Compound Name4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol
PubChem CID90729590
Molecular FormulaC24H32FNO5
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC Name4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol
SMILESCC(NCCOc1ccc(C2OC(C)(C)C(C)(C)O2)cc1F)C(O)c1ccc(O)cc1
InChIInChI=1S/C24H32FNO5/c1-15(21(28)16-6-9-18(27)10-7-16)26-12-13-29-20-11-8-17(14-19(20)25)22-30-23(2,3)24(4,5)31-22/h6-11,14-15,21-22,26-28H,12-13H2,1-5H3
InChIKeyZQNUZCFHHYZVHT-UHFFFAOYSA-N
XLogP4.22
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol
CID 141166481
N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine
CID 55088305
1-cyclopropyl-N-[2-(2,4-difluorophenoxy)ethyl]ethanamine
CID 62572699
4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol
CID 141166475
1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
CID 110174775
4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid
CID 10346356
4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol
CID 141094592
3-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CID 68746281
4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid
CID 10320009
2-[2-bromo-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
CID 11553608
4-[2-(benzylamino)-1-hydroxypropyl]phenol
CID 78021980
4-[(1R)-2-(benzylamino)-1-hydroxypropyl]phenol
CID 71176331

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol?
The IUPAC name of 4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol (CID 90729590) is 4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol.
What is the SMILES notation for 4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol?
The canonical SMILES for 4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol is CC(NCCOc1ccc(C2OC(C)(C)C(C)(C)O2)cc1F)C(O)c1ccc(O)cc1.
What is the InChIKey of 4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol?
The InChIKey is ZQNUZCFHHYZVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO5/c1-15(21(28)16-6-9-18(27)10-7-16)26-12-13-29-20-11-8-17(14-19(20)25)22-30-23(2,3)24(4,5)31-22/h6-11,14-15,21-22,26-28H,12-13H2,1-5H3.
What are the key properties of 4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol?
4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol has a molecular weight of 433.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol is sourced from PubChem (CID 90729590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).