1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid

C23H24N2O5 — CID 134084866

IUPAC1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
SMILESCCCCN1C(=O)CN(C(=O)/C=C/c2ccccc2OC)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H24N2O5/c1-3-4-13-24-18-11-9-17(23(28)29)14-19(18)25(15-22(24)27)21(26)12-10-16-7-5-6-8-20(16)30-2/h5-12,14H,3-4,13,15H2,1-2H3,(H,28,29)/b12-10+
InChIKeyLDIQLBCETHQBOF-ZRDIBKRKSA-N
MW408.45 g/mol
LogP3.59
Rot. Bonds7

About 1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid

1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid (PubChem CID 134084866) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
PubChem CID134084866
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
SMILESCCCCN1C(=O)CN(C(=O)/C=C/c2ccccc2OC)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H24N2O5/c1-3-4-13-24-18-11-9-17(23(28)29)14-19(18)25(15-22(24)27)21(26)12-10-16-7-5-6-8-20(16)30-2/h5-12,14H,3-4,13,15H2,1-2H3,(H,28,29)/b12-10+
InChIKeyLDIQLBCETHQBOF-ZRDIBKRKSA-N
XLogP3.59
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084897
4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084889
2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid
CID 134084899
1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084748
1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid
CID 134084745
1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084760
1-butyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-3,4-dihydroquinoline-7-carboxylic acid;hydrochloride
CID 25142636
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
(E)-1-(2-methoxyphenyl)hept-1-en-3-one
CID 132991130
1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 77103977

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid (CID 134084866) is 1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid is CCCCN1C(=O)CN(C(=O)/C=C/c2ccccc2OC)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
The InChIKey is LDIQLBCETHQBOF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-4-13-24-18-11-9-17(23(28)29)14-19(18)25(15-22(24)27)21(26)12-10-16-7-5-6-8-20(16)30-2/h5-12,14H,3-4,13,15H2,1-2H3,(H,28,29)/b12-10+.
What are the key properties of 1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 134084866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).