sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate

C33H25N4NaO4 — CID 23681324

IUPACsodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate
SMILESCC(CCC(=O)[O-])(c1ccc(Oc2cnc3ccccc3n2)cc1)c1ccc(Oc2cnc3ccccc3n2)cc1.[Na+]
InChIInChI=1S/C33H26N4O4.Na/c1-33(19-18-32(38)39,22-10-14-24(15-11-22)40-30-20-34-26-6-2-4-8-28(26)36-30)23-12-16-25(17-13-23)41-31-21-35-27-7-3-5-9-29(27)37-31;/h2-17,20-21H,18-19H2,1H3,(H,38,39);/q;+1/p-1
InChIKeyHKARHOQOIPJIRP-UHFFFAOYSA-M
MW564.58 g/mol
LogP3.00
Rot. Bonds9

About sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate

sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate (PubChem CID 23681324) has the molecular formula C33H25N4NaO4 and a molecular weight of 564.58 g/mol. Its IUPAC name is sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate.

Molecular Properties

Compound Namesodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate
PubChem CID23681324
Molecular FormulaC33H25N4NaO4
Molecular Weight564.58 g/mol
Exact Mass564.18
IUPAC Namesodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate
SMILESCC(CCC(=O)[O-])(c1ccc(Oc2cnc3ccccc3n2)cc1)c1ccc(Oc2cnc3ccccc3n2)cc1.[Na+]
InChIInChI=1S/C33H26N4O4.Na/c1-33(19-18-32(38)39,22-10-14-24(15-11-22)40-30-20-34-26-6-2-4-8-28(26)36-30)23-12-16-25(17-13-23)41-31-21-35-27-7-3-5-9-29(27)37-31;/h2-17,20-21H,18-19H2,1H3,(H,38,39);/q;+1/p-1
InChIKeyHKARHOQOIPJIRP-UHFFFAOYSA-M
XLogP3.00
TPSA110.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.58
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate?
The IUPAC name of sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate (CID 23681324) is sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate.
What is the SMILES notation for sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate?
The canonical SMILES for sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate is CC(CCC(=O)[O-])(c1ccc(Oc2cnc3ccccc3n2)cc1)c1ccc(Oc2cnc3ccccc3n2)cc1.[Na+].
What is the InChIKey of sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate?
The InChIKey is HKARHOQOIPJIRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H26N4O4.Na/c1-33(19-18-32(38)39,22-10-14-24(15-11-22)40-30-20-34-26-6-2-4-8-28(26)36-30)23-12-16-25(17-13-23)41-31-21-35-27-7-3-5-9-29(27)37-31;/h2-17,20-21H,18-19H2,1H3,(H,38,39);/q;+1/p-1.
What are the key properties of sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate?
sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate has a molecular weight of 564.58 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate is sourced from PubChem (CID 23681324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).