propyl 3-(2,4-dichlorophenyl)prop-2-enoate

C12H12Cl2O2 — CID 78907714

IUPACpropyl 3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCCOC(=O)C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O2/c1-2-7-16-12(15)6-4-9-3-5-10(13)8-11(9)14/h3-6,8H,2,7H2,1H3
InChIKeyRSERJBPIFHFLKS-UHFFFAOYSA-N
MW259.13 g/mol
LogP3.96
Rot. Bonds4

About propyl 3-(2,4-dichlorophenyl)prop-2-enoate

propyl 3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 78907714) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is propyl 3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID78907714
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Namepropyl 3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCCOC(=O)C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O2/c1-2-7-16-12(15)6-4-9-3-5-10(13)8-11(9)14/h3-6,8H,2,7H2,1H3
InChIKeyRSERJBPIFHFLKS-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.96
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

propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515900
[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3493872
[2-(4-acetamidoanilino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867860
1-(2,4-dichlorophenyl)pent-1-en-3-one
CID 142778018
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2421425
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901
[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 26749574
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728

Frequently Asked Questions

What is the IUPAC name of propyl 3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of propyl 3-(2,4-dichlorophenyl)prop-2-enoate (CID 78907714) is propyl 3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for propyl 3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for propyl 3-(2,4-dichlorophenyl)prop-2-enoate is CCCOC(=O)C=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of propyl 3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is RSERJBPIFHFLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-2-7-16-12(15)6-4-9-3-5-10(13)8-11(9)14/h3-6,8H,2,7H2,1H3.
What are the key properties of propyl 3-(2,4-dichlorophenyl)prop-2-enoate?
propyl 3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 259.13 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 78907714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).