N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide

C26H21N3O3 — CID 22585389

IUPACN-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCCOc1ccc(-c2ccccc2)nn1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H21N3O3/c30-26(25-19-10-4-6-12-22(19)32-23-13-7-5-11-20(23)25)27-16-17-31-24-15-14-21(28-29-24)18-8-2-1-3-9-18/h1-15,25H,16-17H2,(H,27,30)
InChIKeyGKJKPHKGHADTMX-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.58
Rot. Bonds6

About N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide

N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide (PubChem CID 22585389) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide
PubChem CID22585389
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC NameN-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCCOc1ccc(-c2ccccc2)nn1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H21N3O3/c30-26(25-19-10-4-6-12-22(19)32-23-13-7-5-11-20(23)25)27-16-17-31-24-15-14-21(28-29-24)18-8-2-1-3-9-18/h1-15,25H,16-17H2,(H,27,30)
InChIKeyGKJKPHKGHADTMX-UHFFFAOYSA-N
XLogP4.58
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide (CID 22585389) is N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide is O=C(NCCOc1ccc(-c2ccccc2)nn1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide?
The InChIKey is GKJKPHKGHADTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c30-26(25-19-10-4-6-12-22(19)32-23-13-7-5-11-20(23)25)27-16-17-31-24-15-14-21(28-29-24)18-8-2-1-3-9-18/h1-15,25H,16-17H2,(H,27,30).
What are the key properties of N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide?
N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 22585389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).