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

C30H35ClN2O5 — CID 67585092

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

(3S,5R)-4-[4-(3-chlorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 67585092) has the molecular formula C30H35ClN2O5 and a molecular weight of 539.07 g/mol. Its IUPAC name is (3S,5R)-4-[4-(3-chlorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,5R)-4-[4-(3-chlorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
• PubChem CID: 67585092
• Molecular Formula: C30H35ClN2O5
• Molecular Weight: 539.07 g/mol
• Exact Mass: 538.22
• IUPAC Name: (3S,5R)-4-[4-(3-chlorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)C3c3ccc(Oc4cccc(Cl)c4)cc3)cc21
• InChI: InChI=1S/C30H35ClN2O5/c1-35-14-3-12-33-13-15-36-28-11-6-21(16-26(28)33)20-37-29-19-32-18-27(34)30(29)22-7-9-24(10-8-22)38-25-5-2-4-23(31)17-25/h2,4-11,16-17,27,29-30,32,34H,3,12-15,18-20H2,1H3/t27-,29+,30?/m1/s1
• InChIKey: YQIYDWMTFRHLMK-XYKBFVPCSA-N
• XLogP: 5.00
• TPSA: 72.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.07
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,5R)-4-[4-(3-chlorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 67585092) is (3S,5R)-4-[4-(3-chlorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

What is the SMILES notation for (3S,5R)-4-[4-(3-chlorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?

The canonical SMILES for (3S,5R)-4-[4-(3-chlorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)C3c3ccc(Oc4cccc(Cl)c4)cc3)cc21.

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

The InChIKey is YQIYDWMTFRHLMK-XYKBFVPCSA-N. The full InChI is InChI=1S/C30H35ClN2O5/c1-35-14-3-12-33-13-15-36-28-11-6-21(16-26(28)33)20-37-29-19-32-18-27(34)30(29)22-7-9-24(10-8-22)38-25-5-2-4-23(31)17-25/h2,4-11,16-17,27,29-30,32,34H,3,12-15,18-20H2,1H3/t27-,29+,30?/m1/s1.

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

(3S,5R)-4-[4-(3-chlorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 539.07 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-4-[4-(3-chlorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 67585092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).