propan-2-yl 3-(4-chlorophenyl)prop-2-enoate

C12H13ClO2 — CID 2755677

IUPACpropan-2-yl 3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)OC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2/c1-9(2)15-12(14)8-5-10-3-6-11(13)7-4-10/h3-9H,1-2H3
InChIKeyGEMQTUAZNUUDLT-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.30
Rot. Bonds3

About propan-2-yl 3-(4-chlorophenyl)prop-2-enoate

propan-2-yl 3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2755677) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is propan-2-yl 3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-chlorophenyl)prop-2-enoate
PubChem CID2755677
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Namepropan-2-yl 3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)OC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2/c1-9(2)15-12(14)8-5-10-3-6-11(13)7-4-10/h3-9H,1-2H3
InChIKeyGEMQTUAZNUUDLT-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.30
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

propan-2-yl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 67541560
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827
propan-2-yl 3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 140807731
propan-2-yl 3-(4-cyanophenyl)prop-2-enoate
CID 112722924
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868006
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874227
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673
1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 175440268
propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 175375585
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516318
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874223

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of propan-2-yl 3-(4-chlorophenyl)prop-2-enoate (CID 2755677) is propan-2-yl 3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl 3-(4-chlorophenyl)prop-2-enoate is CC(C)OC(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is GEMQTUAZNUUDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-9(2)15-12(14)8-5-10-3-6-11(13)7-4-10/h3-9H,1-2H3.
What are the key properties of propan-2-yl 3-(4-chlorophenyl)prop-2-enoate?
propan-2-yl 3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 224.69 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2755677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).