4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

C33H41FN2O6 — CID 16735946

IUPAC4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
SMILESCOCCCN1CCOc2ccc(COC3CNCC(O)C3c3ccc(OCCCOc4cccc(F)c4)cc3)cc21
InChIInChI=1S/C33H41FN2O6/c1-38-15-3-13-36-14-18-41-31-12-7-24(19-29(31)36)23-42-32-22-35-21-30(37)33(32)25-8-10-27(11-9-25)39-16-4-17-40-28-6-2-5-26(34)20-28/h2,5-12,19-20,30,32-33,35,37H,3-4,13-18,21-23H2,1H3
InChIKeyMLDQDSBOZVOOJF-UHFFFAOYSA-N
MW580.70 g/mol
LogP4.54
Rot. Bonds14

About 4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 16735946) has the molecular formula C33H41FN2O6 and a molecular weight of 580.70 g/mol. Its IUPAC name is 4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

Molecular Properties

Compound Name4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
PubChem CID16735946
Molecular FormulaC33H41FN2O6
Molecular Weight580.70 g/mol
Exact Mass580.29
IUPAC Name4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
SMILESCOCCCN1CCOc2ccc(COC3CNCC(O)C3c3ccc(OCCCOc4cccc(F)c4)cc3)cc21
InChIInChI=1S/C33H41FN2O6/c1-38-15-3-13-36-14-18-41-31-12-7-24(19-29(31)36)23-42-32-22-35-21-30(37)33(32)25-8-10-27(11-9-25)39-16-4-17-40-28-6-2-5-26(34)20-28/h2,5-12,19-20,30,32-33,35,37H,3-4,13-18,21-23H2,1H3
InChIKeyMLDQDSBOZVOOJF-UHFFFAOYSA-N
XLogP4.54
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.70
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The IUPAC name of 4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 16735946) is 4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.
What is the SMILES notation for 4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The canonical SMILES for 4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is COCCCN1CCOc2ccc(COC3CNCC(O)C3c3ccc(OCCCOc4cccc(F)c4)cc3)cc21.
What is the InChIKey of 4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The InChIKey is MLDQDSBOZVOOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN2O6/c1-38-15-3-13-36-14-18-41-31-12-7-24(19-29(31)36)23-42-32-22-35-21-30(37)33(32)25-8-10-27(11-9-25)39-16-4-17-40-28-6-2-5-26(34)20-28/h2,5-12,19-20,30,32-33,35,37H,3-4,13-18,21-23H2,1H3.
What are the key properties of 4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 580.70 g/mol, XLogP of 4.54, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 16735946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).