(5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C31H34N2O3 — CID 40925145

About (5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40925145) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is (5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 40925145
• Molecular Formula: C31H34N2O3
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.26
• IUPAC Name: (5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: C=CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCCCCCC)cc2)cc1
• InChI: InChI=1S/C31H34N2O3/c1-3-5-6-9-21-35-26-18-14-24(15-19-26)31-33-29(27-10-7-8-11-30(27)36-31)22-28(32-33)23-12-16-25(17-13-23)34-20-4-2/h4,7-8,10-19,29,31H,2-3,5-6,9,20-22H2,1H3/t29-,31-/m0/s1
• InChIKey: MHFKGPWHPZSKMN-SMCANUKXSA-N
• XLogP: 7.45
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40925145) is (5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is C=CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCCCCCC)cc2)cc1.

What is the InChIKey of (5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is MHFKGPWHPZSKMN-SMCANUKXSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-3-5-6-9-21-35-26-18-14-24(15-19-26)31-33-29(27-10-7-8-11-30(27)36-31)22-28(32-33)23-12-16-25(17-13-23)34-20-4-2/h4,7-8,10-19,29,31H,2-3,5-6,9,20-22H2,1H3/t29-,31-/m0/s1.

What are the key properties of (5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 482.62 g/mol, XLogP of 7.45, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40925145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).