[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

C25H28N2O6 — CID 2396181

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1OCC
InChIInChI=1S/C25H28N2O6/c1-3-5-14-32-21-12-10-18(15-22(21)31-4-2)11-13-25(30)33-17-24(29)27-16-23(28)26-19-8-6-7-9-20(19)27/h6-13,15H,3-5,14,16-17H2,1-2H3,(H,26,28)/b13-11+
InChIKeyHWZZZMVBQRURTR-ACCUITESSA-N
MW452.51 g/mol
LogP3.81
Rot. Bonds10

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (PubChem CID 2396181) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
PubChem CID2396181
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1OCC
InChIInChI=1S/C25H28N2O6/c1-3-5-14-32-21-12-10-18(15-22(21)31-4-2)11-13-25(30)33-17-24(29)27-16-23(28)26-19-8-6-7-9-20(19)27/h6-13,15H,3-5,14,16-17H2,1-2H3,(H,26,28)/b13-11+
InChIKeyHWZZZMVBQRURTR-ACCUITESSA-N
XLogP3.81
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide
CID 3236663
N-(2-Methoxy-5-methyl-phenyl)-2-(6-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide
CID 1455749
(E)-3-(3-methoxyphenyl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 2677795
4-[2-(2-methoxyphenoxy)butanoyl]-3,4-dihydroquinoxalin-2(1H)-one
CID 6473615
4-(2-p-Tolyloxy-propionyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 6499037
3-Methoxy-benzoic acid (2-morpholin-4-yl-phenylcarbamoyl)-methyl ester
CID 648944
2-(3-methylphenoxy)-N-(2-piperidin-1-ylphenyl)acetamide
CID 889075
2-(3,5-dimethylphenoxy)-N-(2-piperidin-1-ylphenyl)acetamide
CID 889907
N-tert-butyl-2-[2-methoxy-4-[(4-morpholin-4-ylanilino)methyl]phenoxy]acetamide
CID 1017356
N-(tert-butyl)-2-(2-methoxy-4-{[4-(1-piperidinyl)anilino]methyl}phenoxy)acetamide
CID 1017359
2-{4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy}-N-phenylacetamide
CID 1020493
2-Cyano-3-(3-methoxy-4-phenylcarbamoylmethoxy-phenyl)-acrylic acid ethyl ester
CID 1105537

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (CID 2396181) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1OCC.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The InChIKey is HWZZZMVBQRURTR-ACCUITESSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-3-5-14-32-21-12-10-18(15-22(21)31-4-2)11-13-25(30)33-17-24(29)27-16-23(28)26-19-8-6-7-9-20(19)27/h6-13,15H,3-5,14,16-17H2,1-2H3,(H,26,28)/b13-11+.
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate has a molecular weight of 452.51 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2396181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).