3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid

C23H22N2O4 — CID 135777499

IUPAC3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)c(/C=C(\O)c3ccc(C4CCCCC4)cc3)nc2c1
InChIInChI=1S/C23H22N2O4/c26-21(16-8-6-15(7-9-16)14-4-2-1-3-5-14)13-20-22(27)25-18-11-10-17(23(28)29)12-19(18)24-20/h6-14,26H,1-5H2,(H,25,27)(H,28,29)/b21-13-
InChIKeyOLEDRGGUIRKUCB-BKUYFWCQSA-N
MW390.44 g/mol
LogP4.73
Rot. Bonds4

About 3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid

3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid (PubChem CID 135777499) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid
PubChem CID135777499
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)c(/C=C(\O)c3ccc(C4CCCCC4)cc3)nc2c1
InChIInChI=1S/C23H22N2O4/c26-21(16-8-6-15(7-9-16)14-4-2-1-3-5-14)13-20-22(27)25-18-11-10-17(23(28)29)12-19(18)24-20/h6-14,26H,1-5H2,(H,25,27)(H,28,29)/b21-13-
InChIKeyOLEDRGGUIRKUCB-BKUYFWCQSA-N
XLogP4.73
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid (CID 135777499) is 3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid is O=C(O)c1ccc2[nH]c(=O)c(/C=C(\O)c3ccc(C4CCCCC4)cc3)nc2c1.
What is the InChIKey of 3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid?
The InChIKey is OLEDRGGUIRKUCB-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H22N2O4/c26-21(16-8-6-15(7-9-16)14-4-2-1-3-5-14)13-20-22(27)25-18-11-10-17(23(28)29)12-19(18)24-20/h6-14,26H,1-5H2,(H,25,27)(H,28,29)/b21-13-.
What are the key properties of 3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid?
3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-2-oxo-1H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 135777499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).