(Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one

C11H10Cl2O — CID 11458843

IUPAC(Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccc(Cl)cc1)CCl
InChIInChI=1S/C11H10Cl2O/c1-8(14)10(7-12)6-9-2-4-11(13)5-3-9/h2-6H,7H2,1H3/b10-6+
InChIKeySJHKRKOLPAMPTM-UXBLZVDNSA-N
MW229.11 g/mol
LogP3.55
Rot. Bonds3

About (Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one

(Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one (PubChem CID 11458843) has the molecular formula C11H10Cl2O and a molecular weight of 229.11 g/mol. Its IUPAC name is (Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one
PubChem CID11458843
Molecular FormulaC11H10Cl2O
Molecular Weight229.11 g/mol
Exact Mass228.01
IUPAC Name(Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccc(Cl)cc1)CCl
InChIInChI=1S/C11H10Cl2O/c1-8(14)10(7-12)6-9-2-4-11(13)5-3-9/h2-6H,7H2,1H3/b10-6+
InChIKeySJHKRKOLPAMPTM-UXBLZVDNSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.11
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one?
The IUPAC name of (Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one (CID 11458843) is (Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one?
The canonical SMILES for (Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one is CC(=O)/C(=C/c1ccc(Cl)cc1)CCl.
What is the InChIKey of (Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one?
The InChIKey is SJHKRKOLPAMPTM-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H10Cl2O/c1-8(14)10(7-12)6-9-2-4-11(13)5-3-9/h2-6H,7H2,1H3/b10-6+.
What are the key properties of (Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one?
(Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one has a molecular weight of 229.11 g/mol, XLogP of 3.55, 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-(4-chlorophenyl)but-3-en-2-one is sourced from PubChem (CID 11458843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).