(E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one

C12H13ClO — CID 130136665

IUPAC(E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one
SMILESC/C=C/C(=O)c1ccc(Cl)c(CC)c1
InChIInChI=1S/C12H13ClO/c1-3-5-12(14)10-6-7-11(13)9(4-2)8-10/h3,5-8H,4H2,1-2H3/b5-3+
InChIKeyGTWSRTOIIJUWRW-HWKANZROSA-N
MW208.69 g/mol
LogP3.66
Rot. Bonds3

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

(E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one (PubChem CID 130136665) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one
PubChem CID130136665
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name(E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one
SMILESC/C=C/C(=O)c1ccc(Cl)c(CC)c1
InChIInChI=1S/C12H13ClO/c1-3-5-12(14)10-6-7-11(13)9(4-2)8-10/h3,5-8H,4H2,1-2H3/b5-3+
InChIKeyGTWSRTOIIJUWRW-HWKANZROSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.66
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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Related Compounds

1-(4-chloro-3-fluorophenyl)but-2-en-1-one
CID 162367029
4-chloro-3-ethylbenzoic acid
CID 21412279
1-(3-chloro-4-methylphenyl)but-2-en-1-one
CID 162367036
1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one
CID 130136666
1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one
CID 123362586
2-bromo-1-(4-chloro-3-ethylphenyl)propan-1-one
CID 131030285
3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one
CID 146008337
5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one
CID 146008336
1-[4-(diethylamino)phenyl]but-2-en-1-one
CID 162367045
1-(4-chloro-3-ethylphenyl)-2-phenylbutan-1-one
CID 146008361
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511
1-(4-chloro-3-ethylphenyl)-3-cyclopentylpropan-1-one
CID 146008352

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one (CID 130136665) is (E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one is C/C=C/C(=O)c1ccc(Cl)c(CC)c1.
What is the InChIKey of (E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one?
The InChIKey is GTWSRTOIIJUWRW-HWKANZROSA-N. The full InChI is InChI=1S/C12H13ClO/c1-3-5-12(14)10-6-7-11(13)9(4-2)8-10/h3,5-8H,4H2,1-2H3/b5-3+.
What are the key properties of (E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one?
(E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one has a molecular weight of 208.69 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one is sourced from PubChem (CID 130136665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).