1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene

C24H33FO3 — CID 121466013

IUPAC1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene
SMILESCCCCO[C@@H](C)[C@H](Oc1ccccc1)[C@H](CCOC)Cc1ccc(F)cc1
InChIInChI=1S/C24H33FO3/c1-4-5-16-27-19(2)24(28-23-9-7-6-8-10-23)21(15-17-26-3)18-20-11-13-22(25)14-12-20/h6-14,19,21,24H,4-5,15-18H2,1-3H3/t19-,21+,24-/m0/s1
InChIKeyFPLYDQMDSXDQMO-LEEZEASISA-N
MW388.52 g/mol
LogP5.67
Rot. Bonds13

About 1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene

1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene (PubChem CID 121466013) has the molecular formula C24H33FO3 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene
PubChem CID121466013
Molecular FormulaC24H33FO3
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene
SMILESCCCCO[C@@H](C)[C@H](Oc1ccccc1)[C@H](CCOC)Cc1ccc(F)cc1
InChIInChI=1S/C24H33FO3/c1-4-5-16-27-19(2)24(28-23-9-7-6-8-10-23)21(15-17-26-3)18-20-11-13-22(25)14-12-20/h6-14,19,21,24H,4-5,15-18H2,1-3H3/t19-,21+,24-/m0/s1
InChIKeyFPLYDQMDSXDQMO-LEEZEASISA-N
XLogP5.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene?
The IUPAC name of 1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene (CID 121466013) is 1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene.
What is the SMILES notation for 1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene?
The canonical SMILES for 1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene is CCCCO[C@@H](C)[C@H](Oc1ccccc1)[C@H](CCOC)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene?
The InChIKey is FPLYDQMDSXDQMO-LEEZEASISA-N. The full InChI is InChI=1S/C24H33FO3/c1-4-5-16-27-19(2)24(28-23-9-7-6-8-10-23)21(15-17-26-3)18-20-11-13-22(25)14-12-20/h6-14,19,21,24H,4-5,15-18H2,1-3H3/t19-,21+,24-/m0/s1.
What are the key properties of 1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene?
1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene has a molecular weight of 388.52 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene is sourced from PubChem (CID 121466013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).