ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate

C22H20N2O4 — CID 162414451

IUPACethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/Cn1c(=O)c(/C=C(\O)c2ccccc2)nc2ccccc21
InChIInChI=1S/C22H20N2O4/c1-2-28-21(26)13-8-14-24-19-12-7-6-11-17(19)23-18(22(24)27)15-20(25)16-9-4-3-5-10-16/h3-13,15,25H,2,14H2,1H3/b13-8+,20-15-
InChIKeyWIBAEAGHGXWHGI-KOAZRBSPSA-N
MW376.41 g/mol
LogP3.57
Rot. Bonds6

About ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate

ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate (PubChem CID 162414451) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate
PubChem CID162414451
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Nameethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/Cn1c(=O)c(/C=C(\O)c2ccccc2)nc2ccccc21
InChIInChI=1S/C22H20N2O4/c1-2-28-21(26)13-8-14-24-19-12-7-6-11-17(19)23-18(22(24)27)15-20(25)16-9-4-3-5-10-16/h3-13,15,25H,2,14H2,1H3/b13-8+,20-15-
InChIKeyWIBAEAGHGXWHGI-KOAZRBSPSA-N
XLogP3.57
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[(Z)-2-hydroxy-2-phenylethenyl]quinoxalin-2-one
CID 162414456
ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate
CID 80546059
ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate
CID 80546121
2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid
CID 77101730
3-benzoyl-1-pentylquinoxalin-2-one
CID 2016912
(1-ethylbenzimidazol-2-yl)-phenylmethanone
CID 67579558
1-methyl-3-[(Z)-2-(4-methylphenyl)prop-1-enyl]quinoxalin-2-one
CID 99945365
3-[2-(4-chlorophenyl)-2-hydroxyethenyl]-1-phenylquinoxalin-2-one
CID 1493865
3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1-phenylquinoxalin-2-one
CID 135440789
1-ethyl-3-methylquinoxalin-2-one
CID 139075519
methyl 2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoate
CID 77101731
3-benzoyl-1-[2-[2-[2-[2-(3-benzoyl-2-oxoquinoxalin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]quinoxalin-2-one
CID 102298020

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate (CID 162414451) is ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate is CCOC(=O)/C=C/Cn1c(=O)c(/C=C(\O)c2ccccc2)nc2ccccc21.
What is the InChIKey of ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate?
The InChIKey is WIBAEAGHGXWHGI-KOAZRBSPSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-2-28-21(26)13-8-14-24-19-12-7-6-11-17(19)23-18(22(24)27)15-20(25)16-9-4-3-5-10-16/h3-13,15,25H,2,14H2,1H3/b13-8+,20-15-.
What are the key properties of ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate?
ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate is sourced from PubChem (CID 162414451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).