(E)-4-(4-chlorophenyl)but-3-en-2-one

C10H9ClO — CID 736572

IUPAC(E)-4-(4-chlorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+
InChIKeyUUKRKWJGNHNTRG-NSCUHMNNSA-N
MW180.63 g/mol
LogP2.94
Rot. Bonds2

About (E)-4-(4-chlorophenyl)but-3-en-2-one

(E)-4-(4-chlorophenyl)but-3-en-2-one (PubChem CID 736572) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)but-3-en-2-one
PubChem CID736572
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name(E)-4-(4-chlorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+
InChIKeyUUKRKWJGNHNTRG-NSCUHMNNSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-chlorophenyl)but-3-en-2-one (CID 736572) is (E)-4-(4-chlorophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-chlorophenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-chlorophenyl)but-3-en-2-one is CC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-4-(4-chlorophenyl)but-3-en-2-one?
The InChIKey is UUKRKWJGNHNTRG-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+.
What are the key properties of (E)-4-(4-chlorophenyl)but-3-en-2-one?
(E)-4-(4-chlorophenyl)but-3-en-2-one has a molecular weight of 180.63 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)but-3-en-2-one is sourced from PubChem (CID 736572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).