(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one

C11H11ClO — CID 10878046

IUPAC(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/c1ccccc1)CCl
InChIInChI=1S/C11H11ClO/c1-9(13)11(8-12)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b11-7+
InChIKeyNMXJOZTZMBJHBQ-YRNVUSSQSA-N
MW194.66 g/mol
LogP2.90
Rot. Bonds3

About (Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one

(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one (PubChem CID 10878046) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is (Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one
PubChem CID10878046
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/c1ccccc1)CCl
InChIInChI=1S/C11H11ClO/c1-9(13)11(8-12)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b11-7+
InChIKeyNMXJOZTZMBJHBQ-YRNVUSSQSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one
CID 11458843
[(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide
CID 11277103
3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one
CID 150479979
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
(4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile
CID 101481255
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
2-(chloromethyl)but-1-enylbenzene
CID 54330617
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
CID 138679673
(2E)-2-benzylidenehexanoic acid
CID 5354388
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one (CID 10878046) is (Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one is CC(=O)/C(=C/c1ccccc1)CCl.
What is the InChIKey of (Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one?
The InChIKey is NMXJOZTZMBJHBQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H11ClO/c1-9(13)11(8-12)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b11-7+.
What are the key properties of (Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one?
(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one has a molecular weight of 194.66 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one is sourced from PubChem (CID 10878046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).