CID 6477793

C19H22O2Tl — CID 6477793

IUPAC—
SMILESCC[Tl]CC.O=C(/C=C(\O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12O2.2C2H5.Tl/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2;/h1-11,16H;2*1H2,2H3;/b14-11-;;;
InChIKeyNWNDGTYZNXCTKN-MKQFFWQFSA-N
MW486.77 g/mol
LogP5.04
Rot. Bonds5

About CID 6477793

CID 6477793 (PubChem CID 6477793) has the molecular formula C19H22O2Tl and a molecular weight of 486.77 g/mol.

Molecular Properties

Compound NameCID 6477793
PubChem CID6477793
Molecular FormulaC19H22O2Tl
Molecular Weight486.77 g/mol
Exact Mass487.14
IUPAC Name—
SMILESCC[Tl]CC.O=C(/C=C(\O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12O2.2C2H5.Tl/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2;/h1-11,16H;2*1H2,2H3;/b14-11-;;;
InChIKeyNWNDGTYZNXCTKN-MKQFFWQFSA-N
XLogP5.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 6477791
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4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one
CID 175049722
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Frequently Asked Questions

What is the IUPAC name of CID 6477793?
The IUPAC name of CID 6477793 (CID 6477793) is not available.
What is the SMILES notation for CID 6477793?
The canonical SMILES for CID 6477793 is CC[Tl]CC.O=C(/C=C(\O)c1ccccc1)c1ccccc1.
What is the InChIKey of CID 6477793?
The InChIKey is NWNDGTYZNXCTKN-MKQFFWQFSA-N. The full InChI is InChI=1S/C15H12O2.2C2H5.Tl/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2;/h1-11,16H;2*1H2,2H3;/b14-11-;;;.
What are the key properties of CID 6477793?
CID 6477793 has a molecular weight of 486.77 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6477793 is sourced from PubChem (CID 6477793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).