1-chloro-4-(4-methylphenyl)but-3-en-2-one

C11H11ClO — CID 77040033

IUPAC1-chloro-4-(4-methylphenyl)but-3-en-2-one
SMILESCc1ccc(C=CC(=O)CCl)cc1
InChIInChI=1S/C11H11ClO/c1-9-2-4-10(5-3-9)6-7-11(13)8-12/h2-7H,8H2,1H3
InChIKeyDVXIRNLBVINRKR-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.82
Rot. Bonds3

About 1-chloro-4-(4-methylphenyl)but-3-en-2-one

1-chloro-4-(4-methylphenyl)but-3-en-2-one (PubChem CID 77040033) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is 1-chloro-4-(4-methylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name1-chloro-4-(4-methylphenyl)but-3-en-2-one
PubChem CID77040033
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name1-chloro-4-(4-methylphenyl)but-3-en-2-one
SMILESCc1ccc(C=CC(=O)CCl)cc1
InChIInChI=1S/C11H11ClO/c1-9-2-4-10(5-3-9)6-7-11(13)8-12/h2-7H,8H2,1H3
InChIKeyDVXIRNLBVINRKR-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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

4-(4-tert-butylphenyl)-1-chlorobut-3-en-2-one
CID 77040337
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-N-hydroxy-8-(4-methylphenyl)-6-oxooct-7-enamide
CID 58248631
(E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione
CID 58248588
5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one
CID 1474643
(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide
CID 5386927
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
(E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one
CID 83056822
(3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one
CID 6065980
3-(4-methylphenyl)-N-pentylprop-2-enamide
CID 3568321
2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 55304934

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-methylphenyl)but-3-en-2-one?
The IUPAC name of 1-chloro-4-(4-methylphenyl)but-3-en-2-one (CID 77040033) is 1-chloro-4-(4-methylphenyl)but-3-en-2-one.
What is the SMILES notation for 1-chloro-4-(4-methylphenyl)but-3-en-2-one?
The canonical SMILES for 1-chloro-4-(4-methylphenyl)but-3-en-2-one is Cc1ccc(C=CC(=O)CCl)cc1.
What is the InChIKey of 1-chloro-4-(4-methylphenyl)but-3-en-2-one?
The InChIKey is DVXIRNLBVINRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO/c1-9-2-4-10(5-3-9)6-7-11(13)8-12/h2-7H,8H2,1H3.
What are the key properties of 1-chloro-4-(4-methylphenyl)but-3-en-2-one?
1-chloro-4-(4-methylphenyl)but-3-en-2-one has a molecular weight of 194.66 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 77040033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).