2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C29H26N2O2 — CID 6737789

IUPAC2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCOc1ccc(C2Oc3ccccc3C3CC(c4cccc5ccccc45)=NN32)cc1
InChIInChI=1S/C29H26N2O2/c1-2-18-32-22-16-14-21(15-17-22)29-31-27(25-11-5-6-13-28(25)33-29)19-26(30-31)24-12-7-9-20-8-3-4-10-23(20)24/h3-17,27,29H,2,18-19H2,1H3
InChIKeyCKUGCGPGJAQPGL-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.87
Rot. Bonds5

About 2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 6737789) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID6737789
Molecular FormulaC29H26N2O2
Molecular Weight434.54 g/mol
Exact Mass434.20
IUPAC Name2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCOc1ccc(C2Oc3ccccc3C3CC(c4cccc5ccccc45)=NN32)cc1
InChIInChI=1S/C29H26N2O2/c1-2-18-32-22-16-14-21(15-17-22)29-31-27(25-11-5-6-13-28(25)33-29)19-26(30-31)24-12-7-9-20-8-3-4-10-23(20)24/h3-17,27,29H,2,18-19H2,1H3
InChIKeyCKUGCGPGJAQPGL-UHFFFAOYSA-N
XLogP6.87
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 6737789) is 2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCOc1ccc(C2Oc3ccccc3C3CC(c4cccc5ccccc45)=NN32)cc1.
What is the InChIKey of 2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is CKUGCGPGJAQPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O2/c1-2-18-32-22-16-14-21(15-17-22)29-31-27(25-11-5-6-13-28(25)33-29)19-26(30-31)24-12-7-9-20-8-3-4-10-23(20)24/h3-17,27,29H,2,18-19H2,1H3.
What are the key properties of 2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 434.54 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 6737789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).