dichloromethyl 3-phenylpropanoate

C10H10Cl2O2 — CID 174396202

IUPACdichloromethyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC(Cl)Cl
InChIInChI=1S/C10H10Cl2O2/c11-10(12)14-9(13)7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyIVYFCMJIDMFZQI-UHFFFAOYSA-N
MW233.09 g/mol
LogP2.92
Rot. Bonds4

About dichloromethyl 3-phenylpropanoate

dichloromethyl 3-phenylpropanoate (PubChem CID 174396202) has the molecular formula C10H10Cl2O2 and a molecular weight of 233.09 g/mol. Its IUPAC name is dichloromethyl 3-phenylpropanoate.

Molecular Properties

Compound Namedichloromethyl 3-phenylpropanoate
PubChem CID174396202
Molecular FormulaC10H10Cl2O2
Molecular Weight233.09 g/mol
Exact Mass232.01
IUPAC Namedichloromethyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC(Cl)Cl
InChIInChI=1S/C10H10Cl2O2/c11-10(12)14-9(13)7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyIVYFCMJIDMFZQI-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
butan-2-yl 3-phenylpropanoate
CID 562005
(1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate
CID 88682978
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
2-chloroethyl 3-phenylpropanoate
CID 13096483
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-phenylpropanoate
CID 5023536
azane;benzyl 3-phenylpropanoate
CID 175136325
carbamoyl 3-phenylpropanoate
CID 56614916
CID 70464798
CID 70464798
propanoyl 3-phenylpropanoate
CID 19437711
[(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate
CID 16751051

Frequently Asked Questions

What is the IUPAC name of dichloromethyl 3-phenylpropanoate?
The IUPAC name of dichloromethyl 3-phenylpropanoate (CID 174396202) is dichloromethyl 3-phenylpropanoate.
What is the SMILES notation for dichloromethyl 3-phenylpropanoate?
The canonical SMILES for dichloromethyl 3-phenylpropanoate is O=C(CCc1ccccc1)OC(Cl)Cl.
What is the InChIKey of dichloromethyl 3-phenylpropanoate?
The InChIKey is IVYFCMJIDMFZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O2/c11-10(12)14-9(13)7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2.
What are the key properties of dichloromethyl 3-phenylpropanoate?
dichloromethyl 3-phenylpropanoate has a molecular weight of 233.09 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethyl 3-phenylpropanoate is sourced from PubChem (CID 174396202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).