3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid

C21H16Cl2N2O4 — CID 168800316

IUPAC3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid
SMILESO=COCCC1(CCC(=O)O)c2ccccc2-c2nc3cc(Cl)c(Cl)cc3nc21
InChIInChI=1S/C21H16Cl2N2O4/c22-14-9-16-17(10-15(14)23)25-20-19(24-16)12-3-1-2-4-13(12)21(20,6-5-18(27)28)7-8-29-11-26/h1-4,9-11H,5-8H2,(H,27,28)
InChIKeyCAYJLFVWYGTFLN-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.63
Rot. Bonds7

About 3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid

3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid (PubChem CID 168800316) has the molecular formula C21H16Cl2N2O4 and a molecular weight of 431.28 g/mol. Its IUPAC name is 3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid.

Molecular Properties

Compound Name3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid
PubChem CID168800316
Molecular FormulaC21H16Cl2N2O4
Molecular Weight431.28 g/mol
Exact Mass430.05
IUPAC Name3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid
SMILESO=COCCC1(CCC(=O)O)c2ccccc2-c2nc3cc(Cl)c(Cl)cc3nc21
InChIInChI=1S/C21H16Cl2N2O4/c22-14-9-16-17(10-15(14)23)25-20-19(24-16)12-3-1-2-4-13(12)21(20,6-5-18(27)28)7-8-29-11-26/h1-4,9-11H,5-8H2,(H,27,28)
InChIKeyCAYJLFVWYGTFLN-UHFFFAOYSA-N
XLogP4.63
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The IUPAC name of 3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid (CID 168800316) is 3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid.
What is the SMILES notation for 3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The canonical SMILES for 3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid is O=COCCC1(CCC(=O)O)c2ccccc2-c2nc3cc(Cl)c(Cl)cc3nc21.
What is the InChIKey of 3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The InChIKey is CAYJLFVWYGTFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4/c22-14-9-16-17(10-15(14)23)25-20-19(24-16)12-3-1-2-4-13(12)21(20,6-5-18(27)28)7-8-29-11-26/h1-4,9-11H,5-8H2,(H,27,28).
What are the key properties of 3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid?
3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid has a molecular weight of 431.28 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,8-dichloro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid is sourced from PubChem (CID 168800316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).