1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one

C12H13ClO — CID 130136666

IUPAC1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(Cl)c(CC)c1
InChIInChI=1S/C12H13ClO/c1-4-9-7-10(5-6-11(9)13)12(14)8(2)3/h5-7H,2,4H2,1,3H3
InChIKeyBCPKSZXMYYNELW-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.66
Rot. Bonds3

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

1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one (PubChem CID 130136666) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one
PubChem CID130136666
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(Cl)c(CC)c1
InChIInChI=1S/C12H13ClO/c1-4-9-7-10(5-6-11(9)13)12(14)8(2)3/h5-7H,2,4H2,1,3H3
InChIKeyBCPKSZXMYYNELW-UHFFFAOYSA-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-methylphenyl)-2-methylprop-2-en-1-one
CID 112698739
4-chloro-3-ethylbenzoic acid
CID 21412279
2-bromo-1-(4-chloro-3-ethylphenyl)propan-1-one
CID 131030285
(E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one
CID 130136665
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-chloro-3-ethylphenyl)-2-phenylbutan-1-one
CID 146008361
3-(4-chloro-3-ethylphenyl)pentan-3-ol
CID 91655907
1-chloro-1-(4-chloro-3-ethylphenyl)propan-2-one
CID 131057719
1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446364
1-(4-chloro-3-ethylphenyl)-3-cyclopentylpropan-1-one
CID 146008352
N-[(5-acetyl-2-chlorophenyl)methyl]acetamide
CID 11858678

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one (CID 130136666) is 1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(Cl)c(CC)c1.
What is the InChIKey of 1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one?
The InChIKey is BCPKSZXMYYNELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-4-9-7-10(5-6-11(9)13)12(14)8(2)3/h5-7H,2,4H2,1,3H3.
What are the key properties of 1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one?
1-(4-chloro-3-ethylphenyl)-2-methylprop-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 1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 130136666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).