2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid

C24H26N2O5 — CID 134084897

IUPAC2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
SMILESCC(C)OCCCN1C(=O)CN(C(=O)/C=C/c2ccccc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H26N2O5/c1-17(2)31-14-6-13-25-20-11-10-19(24(29)30)15-21(20)26(16-23(25)28)22(27)12-9-18-7-4-3-5-8-18/h3-5,7-12,15,17H,6,13-14,16H2,1-2H3,(H,29,30)/b12-9+
InChIKeyYBPMOKZNGUJHJV-FMIVXFBMSA-N
MW422.48 g/mol
LogP3.59
Rot. Bonds8

About 2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid

2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid (PubChem CID 134084897) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
PubChem CID134084897
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
SMILESCC(C)OCCCN1C(=O)CN(C(=O)/C=C/c2ccccc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H26N2O5/c1-17(2)31-14-6-13-25-20-11-10-19(24(29)30)15-21(20)26(16-23(25)28)22(27)12-9-18-7-4-3-5-8-18/h3-5,7-12,15,17H,6,13-14,16H2,1-2H3,(H,29,30)/b12-9+
InChIKeyYBPMOKZNGUJHJV-FMIVXFBMSA-N
XLogP3.59
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084894
2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid
CID 134084899
1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084866
2-oxo-1-(2-propan-2-yloxyethyl)-3H-indole-5-carboxylic acid
CID 102711222
1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084760
1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084748
4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084889
1-(2-methoxyethyl)-4-[2-(2-methoxyethylamino)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084825
1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid
CID 134084745
1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084744
1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084752
1-(2-aminopropyl)-4-methyl-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 117031201

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid (CID 134084897) is 2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid is CC(C)OCCCN1C(=O)CN(C(=O)/C=C/c2ccccc2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid?
The InChIKey is YBPMOKZNGUJHJV-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-17(2)31-14-6-13-25-20-11-10-19(24(29)30)15-21(20)26(16-23(25)28)22(27)12-9-18-7-4-3-5-8-18/h3-5,7-12,15,17H,6,13-14,16H2,1-2H3,(H,29,30)/b12-9+.
What are the key properties of 2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid?
2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 134084897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).