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

C30H35FN2O5 — CID 25113864

IUPAC4-[4-(4-fluorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
SMILESCOCCCN1CCOc2ccc(COC3CNCC(O)C3c3ccc(Oc4ccc(F)cc4)cc3)cc21
InChIInChI=1S/C30H35FN2O5/c1-35-15-2-13-33-14-16-36-28-12-3-21(17-26(28)33)20-37-29-19-32-18-27(34)30(29)22-4-8-24(9-5-22)38-25-10-6-23(31)7-11-25/h3-12,17,27,29-30,32,34H,2,13-16,18-20H2,1H3
InChIKeyUYHQQYOCHZPKOW-UHFFFAOYSA-N
MW522.62 g/mol
LogP4.49
Rot. Bonds10

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

4-[4-(4-fluorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 25113864) has the molecular formula C30H35FN2O5 and a molecular weight of 522.62 g/mol. Its IUPAC name is 4-[4-(4-fluorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

Molecular Properties

Compound Name4-[4-(4-fluorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
PubChem CID25113864
Molecular FormulaC30H35FN2O5
Molecular Weight522.62 g/mol
Exact Mass522.25
IUPAC Name4-[4-(4-fluorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
SMILESCOCCCN1CCOc2ccc(COC3CNCC(O)C3c3ccc(Oc4ccc(F)cc4)cc3)cc21
InChIInChI=1S/C30H35FN2O5/c1-35-15-2-13-33-14-16-36-28-12-3-21(17-26(28)33)20-37-29-19-32-18-27(34)30(29)22-4-8-24(9-5-22)38-25-10-6-23(31)7-11-25/h3-12,17,27,29-30,32,34H,2,13-16,18-20H2,1H3
InChIKeyUYHQQYOCHZPKOW-UHFFFAOYSA-N
XLogP4.49
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-fluorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The IUPAC name of 4-[4-(4-fluorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 25113864) is 4-[4-(4-fluorophenoxy)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-(4-fluorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The canonical SMILES for 4-[4-(4-fluorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is COCCCN1CCOc2ccc(COC3CNCC(O)C3c3ccc(Oc4ccc(F)cc4)cc3)cc21.
What is the InChIKey of 4-[4-(4-fluorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The InChIKey is UYHQQYOCHZPKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O5/c1-35-15-2-13-33-14-16-36-28-12-3-21(17-26(28)33)20-37-29-19-32-18-27(34)30(29)22-4-8-24(9-5-22)38-25-10-6-23(31)7-11-25/h3-12,17,27,29-30,32,34H,2,13-16,18-20H2,1H3.
What are the key properties of 4-[4-(4-fluorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
4-[4-(4-fluorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 522.62 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 25113864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).