1-chloropropyl (E)-3-phenylprop-2-enoate

C12H13ClO2 — CID 19931493

IUPAC1-chloropropyl (E)-3-phenylprop-2-enoate
SMILESCCC(Cl)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H13ClO2/c1-2-11(13)15-12(14)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3/b9-8+
InChIKeyICCXKQADZZCOQX-CMDGGOBGSA-N
MW224.69 g/mol
LogP3.22
Rot. Bonds4

About 1-chloropropyl (E)-3-phenylprop-2-enoate

1-chloropropyl (E)-3-phenylprop-2-enoate (PubChem CID 19931493) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-chloropropyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name1-chloropropyl (E)-3-phenylprop-2-enoate
PubChem CID19931493
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-chloropropyl (E)-3-phenylprop-2-enoate
SMILESCCC(Cl)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H13ClO2/c1-2-11(13)15-12(14)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3/b9-8+
InChIKeyICCXKQADZZCOQX-CMDGGOBGSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.22
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

dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
1,2-diaminoethyl 3-phenylprop-2-enoate
CID 151604287
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 175440268
propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
CID 69304804
[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate
CID 145067041
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827

Frequently Asked Questions

What is the IUPAC name of 1-chloropropyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 1-chloropropyl (E)-3-phenylprop-2-enoate (CID 19931493) is 1-chloropropyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 1-chloropropyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 1-chloropropyl (E)-3-phenylprop-2-enoate is CCC(Cl)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-chloropropyl (E)-3-phenylprop-2-enoate?
The InChIKey is ICCXKQADZZCOQX-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-2-11(13)15-12(14)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3/b9-8+.
What are the key properties of 1-chloropropyl (E)-3-phenylprop-2-enoate?
1-chloropropyl (E)-3-phenylprop-2-enoate has a molecular weight of 224.69 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 19931493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).