1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one

C12H13ClO2 — CID 164761370

IUPAC1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one
SMILESC=C(COCC)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-3-15-8-9(2)12(14)10-5-4-6-11(13)7-10/h4-7H,2-3,8H2,1H3
InChIKeyYRBYXODITABKFW-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.12
Rot. Bonds5

About 1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one

1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one (PubChem CID 164761370) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one
PubChem CID164761370
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one
SMILESC=C(COCC)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-3-15-8-9(2)12(14)10-5-4-6-11(13)7-10/h4-7H,2-3,8H2,1H3
InChIKeyYRBYXODITABKFW-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
CID 23626689
1-(3-chlorophenoxy)-3-ethoxypropan-2-one
CID 114553807
2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one
CID 162497688
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one
CID 116747032
(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145193
1-(3-chlorophenyl)-3-[2-ethoxyethyl(methyl)amino]propan-1-one
CID 81073777
(2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one
CID 56618238
1-(3-chlorophenyl)-2-prop-2-enoxyethanone
CID 62030238
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate
CID 71145130
1-chloro-3-[1-(3-chlorophenyl)ethenyl]benzene
CID 10243768

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one (CID 164761370) is 1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one is C=C(COCC)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one?
The InChIKey is YRBYXODITABKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-3-15-8-9(2)12(14)10-5-4-6-11(13)7-10/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one?
1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one has a molecular weight of 224.69 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one is sourced from PubChem (CID 164761370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).