phenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate

C30H23N3O4 — CID 27059333

IUPACphenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate
SMILESCC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C30H23N3O4/c1-20(34)31-25-12-6-5-11-24(25)28-29(33-27-14-8-7-13-26(27)32-28)36-19-21-15-17-22(18-16-21)30(35)37-23-9-3-2-4-10-23/h2-18H,19H2,1H3,(H,31,34)
InChIKeyPUBIORVLGRMLNS-UHFFFAOYSA-N
MW489.53 g/mol
LogP6.05
Rot. Bonds7

About phenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate

phenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate (PubChem CID 27059333) has the molecular formula C30H23N3O4 and a molecular weight of 489.53 g/mol. Its IUPAC name is phenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namephenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate
PubChem CID27059333
Molecular FormulaC30H23N3O4
Molecular Weight489.53 g/mol
Exact Mass489.17
IUPAC Namephenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate
SMILESCC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C30H23N3O4/c1-20(34)31-25-12-6-5-11-24(25)28-29(33-27-14-8-7-13-26(27)32-28)36-19-21-15-17-22(18-16-21)30(35)37-23-9-3-2-4-10-23/h2-18H,19H2,1H3,(H,31,34)
InChIKeyPUBIORVLGRMLNS-UHFFFAOYSA-N
XLogP6.05
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate?
The IUPAC name of phenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate (CID 27059333) is phenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate.
What is the SMILES notation for phenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate?
The canonical SMILES for phenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate is CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCc1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate?
The InChIKey is PUBIORVLGRMLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O4/c1-20(34)31-25-12-6-5-11-24(25)28-29(33-27-14-8-7-13-26(27)32-28)36-19-21-15-17-22(18-16-21)30(35)37-23-9-3-2-4-10-23/h2-18H,19H2,1H3,(H,31,34).
What are the key properties of phenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate?
phenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate has a molecular weight of 489.53 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[[3-(2-acetamidophenyl)quinoxalin-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 27059333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).