(5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C27H26N2O3 — CID 42454646

IUPAC(5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESC=CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C27H26N2O3/c1-3-17-31-22-13-9-19(10-14-22)24-18-25-23-7-5-6-8-26(23)32-27(29(25)28-24)20-11-15-21(16-12-20)30-4-2/h3,5-16,25,27H,1,4,17-18H2,2H3/t25-,27-/m1/s1
InChIKeyTXIIIWIVKKBGTQ-XNMGPUDCSA-N
MW426.52 g/mol
LogP5.89
Rot. Bonds7

About (5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42454646) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID42454646
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESC=CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C27H26N2O3/c1-3-17-31-22-13-9-19(10-14-22)24-18-25-23-7-5-6-8-26(23)32-27(29(25)28-24)20-11-15-21(16-12-20)30-4-2/h3,5-16,25,27H,1,4,17-18H2,2H3/t25-,27-/m1/s1
InChIKeyTXIIIWIVKKBGTQ-XNMGPUDCSA-N
XLogP5.89
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454645
(5R,10bS)-5-(4-methylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7212661
(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124823023
(5S,10bR)-5-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497967
(5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40925145
(5R,10bR)-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454145
(5R,10bS)-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182329
(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7232542
(5S,10bS)-5-(4-butoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914276
(5S,10bS)-2-(4-ethoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7407274
(5R,10bS)-2-(4-butoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40928159
(5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837728

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42454646) is (5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(4-ethoxyphenyl)-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(OCC)cc2)cc1.
What is the InChIKey of (5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is TXIIIWIVKKBGTQ-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-3-17-31-22-13-9-19(10-14-22)24-18-25-23-7-5-6-8-26(23)32-27(29(25)28-24)20-11-15-21(16-12-20)30-4-2/h3,5-16,25,27H,1,4,17-18H2,2H3/t25-,27-/m1/s1.
What are the key properties of (5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 426.52 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42454646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).