CID 134873668

C24H21CrNO4 — CID 134873668

IUPAC—
SMILESO=C=C(/C(=C\N1CCCCC1)c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C21H21NO.3CO.Cr/c23-17-21(19-12-6-2-7-13-19)20(18-10-4-1-5-11-18)16-22-14-8-3-9-15-22;3*1-2;/h1-2,4-7,10-13,16H,3,8-9,14-15H2;;;;/b20-16-;;;;
InChIKeyALRDMILYBURVPH-GGTPEFNNSA-N
MW439.43 g/mol
LogP4.31
Rot. Bonds4

About CID 134873668

CID 134873668 (PubChem CID 134873668) has the molecular formula C24H21CrNO4 and a molecular weight of 439.43 g/mol.

Molecular Properties

Compound NameCID 134873668
PubChem CID134873668
Molecular FormulaC24H21CrNO4
Molecular Weight439.43 g/mol
Exact Mass439.09
IUPAC Name—
SMILESO=C=C(/C(=C\N1CCCCC1)c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C21H21NO.3CO.Cr/c23-17-21(19-12-6-2-7-13-19)20(18-10-4-1-5-11-18)16-22-14-8-3-9-15-22;3*1-2;/h1-2,4-7,10-13,16H,3,8-9,14-15H2;;;;/b20-16-;;;;
InChIKeyALRDMILYBURVPH-GGTPEFNNSA-N
XLogP4.31
TPSA80.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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(E)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
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CID 1208525
1-phenyl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825702
(Z)-1,1,1-trifluoro-4-morpholin-4-yl-3-phenylbut-3-en-2-one
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(3R)-1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylic acid
CID 92659285
2-phenyl-2-(15N)pyrrolidin-1-ylethenimine
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3-imino-2,3-diphenylprop-1-en-1-one
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1-[(Z)-2-phenylprop-1-enyl]aziridine
CID 87132052

Frequently Asked Questions

What is the IUPAC name of CID 134873668?
The IUPAC name of CID 134873668 (CID 134873668) is not available.
What is the SMILES notation for CID 134873668?
The canonical SMILES for CID 134873668 is O=C=C(/C(=C\N1CCCCC1)c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of CID 134873668?
The InChIKey is ALRDMILYBURVPH-GGTPEFNNSA-N. The full InChI is InChI=1S/C21H21NO.3CO.Cr/c23-17-21(19-12-6-2-7-13-19)20(18-10-4-1-5-11-18)16-22-14-8-3-9-15-22;3*1-2;/h1-2,4-7,10-13,16H,3,8-9,14-15H2;;;;/b20-16-;;;;.
What are the key properties of CID 134873668?
CID 134873668 has a molecular weight of 439.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134873668 is sourced from PubChem (CID 134873668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).