(Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one

C11H9Cl3OSe — CID 101207023

IUPAC(Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one
SMILESC[Se]/C(=C\C(=O)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H9Cl3OSe/c1-16-9(7-10(15)11(12,13)14)8-5-3-2-4-6-8/h2-7H,1H3/b9-7-
InChIKeySNKUMVXYZIILPE-CLFYSBASSA-N
MW342.51 g/mol
LogP3.72
Rot. Bonds3

About (Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one

(Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one (PubChem CID 101207023) has the molecular formula C11H9Cl3OSe and a molecular weight of 342.51 g/mol. Its IUPAC name is (Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one
PubChem CID101207023
Molecular FormulaC11H9Cl3OSe
Molecular Weight342.51 g/mol
Exact Mass341.89
IUPAC Name(Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one
SMILESC[Se]/C(=C\C(=O)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H9Cl3OSe/c1-16-9(7-10(15)11(12,13)14)8-5-3-2-4-6-8/h2-7H,1H3/b9-7-
InChIKeySNKUMVXYZIILPE-CLFYSBASSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one
CID 101207021
[(E)-1,2-bis(methylselanyl)ethenyl]benzene
CID 15635882
benzoic acid;chromium
CID 139063467
3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one
CID 67682583
(Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
CID 56955791
(E)-4-phenyl-4-phenylselanylbut-3-en-2-one
CID 53355316
benzoic acid;methanol
CID 67901482
2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide
CID 11844676
1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one
CID 72743571
(E)-4,4-dimethyl-1-phenyl-1-trimethylsilylpent-1-en-3-one
CID 102522255
acetaldehyde;benzoic acid
CID 142179743
benzamide;2,2,2-trichloroacetic acid
CID 70538723

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one (CID 101207023) is (Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one is C[Se]/C(=C\C(=O)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of (Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one?
The InChIKey is SNKUMVXYZIILPE-CLFYSBASSA-N. The full InChI is InChI=1S/C11H9Cl3OSe/c1-16-9(7-10(15)11(12,13)14)8-5-3-2-4-6-8/h2-7H,1H3/b9-7-.
What are the key properties of (Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one?
(Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one has a molecular weight of 342.51 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one is sourced from PubChem (CID 101207023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).