ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate

C24H23ClN2O6 — CID 57418245

IUPACethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCC
InChIInChI=1S/C24H23ClN2O6/c1-5-30-24(29)22(14(2)3)33-23(28)15(4)31-17-7-9-18(10-8-17)32-21-13-26-20-12-16(25)6-11-19(20)27-21/h6-13,15,22H,2,5H2,1,3-4H3
InChIKeyDJSHNWJVTGYEGI-UHFFFAOYSA-N
MW470.91 g/mol
LogP4.89
Rot. Bonds9

About ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate

ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate (PubChem CID 57418245) has the molecular formula C24H23ClN2O6 and a molecular weight of 470.91 g/mol. Its IUPAC name is ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate
PubChem CID57418245
Molecular FormulaC24H23ClN2O6
Molecular Weight470.91 g/mol
Exact Mass470.12
IUPAC Nameethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCC
InChIInChI=1S/C24H23ClN2O6/c1-5-30-24(29)22(14(2)3)33-23(28)15(4)31-17-7-9-18(10-8-17)32-21-13-26-20-12-16(25)6-11-19(20)27-21/h6-13,15,22H,2,5H2,1,3-4H3
InChIKeyDJSHNWJVTGYEGI-UHFFFAOYSA-N
XLogP4.89
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate?
The IUPAC name of ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate (CID 57418245) is ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate?
The canonical SMILES for ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate is C=C(C)C(OC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate?
The InChIKey is DJSHNWJVTGYEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O6/c1-5-30-24(29)22(14(2)3)33-23(28)15(4)31-17-7-9-18(10-8-17)32-21-13-26-20-12-16(25)6-11-19(20)27-21/h6-13,15,22H,2,5H2,1,3-4H3.
What are the key properties of ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate?
ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate has a molecular weight of 470.91 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate is sourced from PubChem (CID 57418245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).