(5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C29H31ClN2O4 — CID 42454224

About (5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42454224) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is (5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 42454224
• Molecular Formula: C29H31ClN2O4
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.20
• IUPAC Name: (5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC
• InChI: InChI=1S/C29H31ClN2O4/c1-4-6-15-35-27-13-9-20(16-28(27)33-3)29-32-25(23-17-21(30)10-14-26(23)36-29)18-24(31-32)19-7-11-22(12-8-19)34-5-2/h7-14,16-17,25,29H,4-6,15,18H2,1-3H3/t25-,29-/m1/s1
• InChIKey: DSOVBAMXTHNLQE-VAVYLYDRSA-N
• XLogP: 7.17
• TPSA: 52.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42454224) is (5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC.

What is the InChIKey of (5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is DSOVBAMXTHNLQE-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c1-4-6-15-35-27-13-9-20(16-28(27)33-3)29-32-25(23-17-21(30)10-14-26(23)36-29)18-24(31-32)19-7-11-22(12-8-19)34-5-2/h7-14,16-17,25,29H,4-6,15,18H2,1-3H3/t25-,29-/m1/s1.

What are the key properties of (5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 507.03 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42454224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).