[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate

C24H19N3O4 — CID 7677351

IUPAC[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate
SMILESCc1ccc(Oc2ccc(NC(=O)COC(=O)c3ccc4nccnc4c3)cc2)cc1
InChIInChI=1S/C24H19N3O4/c1-16-2-7-19(8-3-16)31-20-9-5-18(6-10-20)27-23(28)15-30-24(29)17-4-11-21-22(14-17)26-13-12-25-21/h2-14H,15H2,1H3,(H,27,28)
InChIKeyJTGZNBLTQQQTKF-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.53
Rot. Bonds6

About [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate

[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate (PubChem CID 7677351) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate
PubChem CID7677351
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate
SMILESCc1ccc(Oc2ccc(NC(=O)COC(=O)c3ccc4nccnc4c3)cc2)cc1
InChIInChI=1S/C24H19N3O4/c1-16-2-7-19(8-3-16)31-20-9-5-18(6-10-20)27-23(28)15-30-24(29)17-4-11-21-22(14-17)26-13-12-25-21/h2-14H,15H2,1H3,(H,27,28)
InChIKeyJTGZNBLTQQQTKF-UHFFFAOYSA-N
XLogP4.53
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677388
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate
CID 7781322
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414010
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017801
[2-(3-acetamidoanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676574
[2-(4-methylanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744301
[2-(4-methylanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23773443
[2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23773440
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23831399
[2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 40991554
[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17423458
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate?
The IUPAC name of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate (CID 7677351) is [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate.
What is the SMILES notation for [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate?
The canonical SMILES for [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate is Cc1ccc(Oc2ccc(NC(=O)COC(=O)c3ccc4nccnc4c3)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate?
The InChIKey is JTGZNBLTQQQTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-16-2-7-19(8-3-16)31-20-9-5-18(6-10-20)27-23(28)15-30-24(29)17-4-11-21-22(14-17)26-13-12-25-21/h2-14H,15H2,1H3,(H,27,28).
What are the key properties of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate?
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate is sourced from PubChem (CID 7677351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).