2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid

C26H22N2O4 — CID 67758968

IUPAC2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid
SMILESC=C(C(=O)NN(c1ccccc1)c1ccccc1)C1CCc2c(C(=O)C(=O)O)cccc21
InChIInChI=1S/C26H22N2O4/c1-17(20-15-16-22-21(20)13-8-14-23(22)24(29)26(31)32)25(30)27-28(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,20H,1,15-16H2,(H,27,30)(H,31,32)
InChIKeyQPLDSNRXVBQXBN-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.41
Rot. Bonds7

About 2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid

2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid (PubChem CID 67758968) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid
PubChem CID67758968
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid
SMILESC=C(C(=O)NN(c1ccccc1)c1ccccc1)C1CCc2c(C(=O)C(=O)O)cccc21
InChIInChI=1S/C26H22N2O4/c1-17(20-15-16-22-21(20)13-8-14-23(22)24(29)26(31)32)25(30)27-28(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,20H,1,15-16H2,(H,27,30)(H,31,32)
InChIKeyQPLDSNRXVBQXBN-UHFFFAOYSA-N
XLogP4.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid (CID 67758968) is 2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid is C=C(C(=O)NN(c1ccccc1)c1ccccc1)C1CCc2c(C(=O)C(=O)O)cccc21.
What is the InChIKey of 2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid?
The InChIKey is QPLDSNRXVBQXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-17(20-15-16-22-21(20)13-8-14-23(22)24(29)26(31)32)25(30)27-28(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,20H,1,15-16H2,(H,27,30)(H,31,32).
What are the key properties of 2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid?
2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid has a molecular weight of 426.47 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2,2-diphenylhydrazinyl)-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-inden-4-yl]-2-oxoacetic acid is sourced from PubChem (CID 67758968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).