2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal

C22H23ClN2O3 — CID 56627761

IUPAC2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal
SMILESCCCCC(C=O)(CC)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H23ClN2O3/c1-3-5-12-22(4-2,15-26)28-18-9-7-17(8-10-18)27-21-14-24-20-13-16(23)6-11-19(20)25-21/h6-11,13-15H,3-5,12H2,1-2H3
InChIKeyIECRVVNFSGNBTC-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.99
Rot. Bonds9

About 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal

2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal (PubChem CID 56627761) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal.

Molecular Properties

Compound Name2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal
PubChem CID56627761
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal
SMILESCCCCC(C=O)(CC)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H23ClN2O3/c1-3-5-12-22(4-2,15-26)28-18-9-7-17(8-10-18)27-21-14-24-20-13-16(23)6-11-19(20)25-21/h6-11,13-15H,3-5,12H2,1-2H3
InChIKeyIECRVVNFSGNBTC-UHFFFAOYSA-N
XLogP5.99
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-N-ethoxymethanimine
CID 11820935
2-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-2-methoxyacetic acid
CID 70470458
4-(6-chloroquinoxalin-2-yl)oxy-N-(2-methylbut-3-yn-2-yl)benzamide
CID 134106584
4-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]pent-2-enyl 2,2-dimethylpropanoate
CID 57226897
2-(6-chloroquinoxalin-2-yl)oxy-2-phenoxypropanoic acid
CID 22420742
2-aminooxypent-2-enyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
CID 57291337
ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate
CID 57418245
(2R)-2-[4-(7-chloroquinoxalin-2-yl)oxyphenoxy]propanoic acid
CID 3246729
2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
CID 91372945
(E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 138404247
4-(6,7-dichloroquinoxalin-2-yl)oxybenzaldehyde
CID 133462565
2-(6-chloroquinoxalin-2-yl)oxyethyl propanoate
CID 175100340

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal?
The IUPAC name of 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal (CID 56627761) is 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal.
What is the SMILES notation for 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal?
The canonical SMILES for 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal is CCCCC(C=O)(CC)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal?
The InChIKey is IECRVVNFSGNBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-3-5-12-22(4-2,15-26)28-18-9-7-17(8-10-18)27-21-14-24-20-13-16(23)6-11-19(20)25-21/h6-11,13-15H,3-5,12H2,1-2H3.
What are the key properties of 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal?
2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal has a molecular weight of 398.89 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal is sourced from PubChem (CID 56627761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).