5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C30H34N2O2 — CID 3850140

IUPAC5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCCCCCOc1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32)cc1
InChIInChI=1S/C30H34N2O2/c1-2-3-4-5-6-12-21-33-25-19-17-24(18-20-25)30-32-28(26-15-10-11-16-29(26)34-30)22-27(31-32)23-13-8-7-9-14-23/h7-11,13-20,28,30H,2-6,12,21-22H2,1H3
InChIKeyNVEFSQIIGWPOBV-UHFFFAOYSA-N
MW454.61 g/mol
LogP7.67
Rot. Bonds10

About 5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3850140) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3850140
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCCCCCOc1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32)cc1
InChIInChI=1S/C30H34N2O2/c1-2-3-4-5-6-12-21-33-25-19-17-24(18-20-25)30-32-28(26-15-10-11-16-29(26)34-30)22-27(31-32)23-13-8-7-9-14-23/h7-11,13-20,28,30H,2-6,12,21-22H2,1H3
InChIKeyNVEFSQIIGWPOBV-UHFFFAOYSA-N
XLogP7.67
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40839140
(5R,10bS)-2-(4-butoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40928159
(5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40925145
(5S,10bS)-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40806153
(5S,10bS)-2-(4-fluorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40916147
(5S,10bS)-5-(4-butoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914276
(5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98147069
(5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718297
(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98343394
(5S,10bS)-5-(4-hexoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25355367
(5S,10bS)-5-(4-butoxyphenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40830853
(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40979700

Frequently Asked Questions

What is the IUPAC name of 5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3850140) is 5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCCCCOc1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32)cc1.
What is the InChIKey of 5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is NVEFSQIIGWPOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-2-3-4-5-6-12-21-33-25-19-17-24(18-20-25)30-32-28(26-15-10-11-16-29(26)34-30)22-27(31-32)23-13-8-7-9-14-23/h7-11,13-20,28,30H,2-6,12,21-22H2,1H3.
What are the key properties of 5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 454.61 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3850140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).