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

C31H37ClN2O6 — CID 68574743

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

4-[4-(3-chloro-4-methoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 68574743) has the molecular formula C31H37ClN2O6 and a molecular weight of 569.10 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-methoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

Molecular Properties

• Compound Name: 4-[4-(3-chloro-4-methoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
• PubChem CID: 68574743
• Molecular Formula: C31H37ClN2O6
• Molecular Weight: 569.10 g/mol
• Exact Mass: 568.23
• IUPAC Name: 4-[4-(3-chloro-4-methoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
• SMILES: COCCCN1CCOc2ccc(COC3CNCC(O)C3c3ccc(Oc4ccc(OC)c(Cl)c4)cc3)cc21
• InChI: InChI=1S/C31H37ClN2O6/c1-36-14-3-12-34-13-15-38-29-10-4-21(16-26(29)34)20-39-30-19-33-18-27(35)31(30)22-5-7-23(8-6-22)40-24-9-11-28(37-2)25(32)17-24/h4-11,16-17,27,30-31,33,35H,3,12-15,18-20H2,1-2H3
• InChIKey: HETBLYCQQQDWHY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.10
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-methoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?

The IUPAC name of 4-[4-(3-chloro-4-methoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 68574743) is 4-[4-(3-chloro-4-methoxyphenoxy)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-chloro-4-methoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?

The canonical SMILES for 4-[4-(3-chloro-4-methoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is COCCCN1CCOc2ccc(COC3CNCC(O)C3c3ccc(Oc4ccc(OC)c(Cl)c4)cc3)cc21.

What is the InChIKey of 4-[4-(3-chloro-4-methoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?

The InChIKey is HETBLYCQQQDWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O6/c1-36-14-3-12-34-13-15-38-29-10-4-21(16-26(29)34)20-39-30-19-33-18-27(35)31(30)22-5-7-23(8-6-22)40-24-9-11-28(37-2)25(32)17-24/h4-11,16-17,27,30-31,33,35H,3,12-15,18-20H2,1-2H3.

What are the key properties of 4-[4-(3-chloro-4-methoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?

4-[4-(3-chloro-4-methoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 569.10 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-chloro-4-methoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 68574743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).