3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate

C13H13ClO2 — CID 57238060

IUPAC3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate
SMILESC=C(CCl)C(=O)OCC=Cc1ccccc1
InChIInChI=1S/C13H13ClO2/c1-11(10-14)13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8H,1,9-10H2
InChIKeyACCVDEVWOIUFIE-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.04
Rot. Bonds5

About 3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate

3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate (PubChem CID 57238060) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate.

Molecular Properties

Compound Name3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate
PubChem CID57238060
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate
SMILESC=C(CCl)C(=O)OCC=Cc1ccccc1
InChIInChI=1S/C13H13ClO2/c1-11(10-14)13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8H,1,9-10H2
InChIKeyACCVDEVWOIUFIE-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
methane;3-phenylprop-2-enyl acetate
CID 161251880
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
[(E)-3-(3-methylbut-1-en-2-yloxy)prop-1-enyl]benzene
CID 145420997
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate?
The IUPAC name of 3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate (CID 57238060) is 3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate.
What is the SMILES notation for 3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate?
The canonical SMILES for 3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate is C=C(CCl)C(=O)OCC=Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate?
The InChIKey is ACCVDEVWOIUFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-11(10-14)13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8H,1,9-10H2.
What are the key properties of 3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate?
3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate has a molecular weight of 236.70 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate is sourced from PubChem (CID 57238060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).