[3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate

C18H27F2NO4 — CID 42837090

IUPAC[3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCCOC)Cc1ccc(F)cc1F
InChIInChI=1S/C18H27F2NO4/c1-3-5-18(23)25-13-16(22)12-21(8-4-9-24-2)11-14-6-7-15(19)10-17(14)20/h6-7,10,16,22H,3-5,8-9,11-13H2,1-2H3
InChIKeyQOIIOPJURRQCOQ-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.51
Rot. Bonds12

About [3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate

[3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate (PubChem CID 42837090) has the molecular formula C18H27F2NO4 and a molecular weight of 359.41 g/mol. Its IUPAC name is [3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate
PubChem CID42837090
Molecular FormulaC18H27F2NO4
Molecular Weight359.41 g/mol
Exact Mass359.19
IUPAC Name[3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCCOC)Cc1ccc(F)cc1F
InChIInChI=1S/C18H27F2NO4/c1-3-5-18(23)25-13-16(22)12-21(8-4-9-24-2)11-14-6-7-15(19)10-17(14)20/h6-7,10,16,22H,3-5,8-9,11-13H2,1-2H3
InChIKeyQOIIOPJURRQCOQ-UHFFFAOYSA-N
XLogP2.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate (CID 42837090) is [3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(CCCOC)Cc1ccc(F)cc1F.
What is the InChIKey of [3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate?
The InChIKey is QOIIOPJURRQCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2NO4/c1-3-5-18(23)25-13-16(22)12-21(8-4-9-24-2)11-14-6-7-15(19)10-17(14)20/h6-7,10,16,22H,3-5,8-9,11-13H2,1-2H3.
What are the key properties of [3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate?
[3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate has a molecular weight of 359.41 g/mol, XLogP of 2.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 42837090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).