methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate

C17H16ClFO2 — CID 134943903

IUPACmethyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccccc1F)Cc1ccccc1Cl
InChIInChI=1S/C17H16ClFO2/c1-21-17(20)14(10-12-6-2-4-8-15(12)18)11-13-7-3-5-9-16(13)19/h2-9,14H,10-11H2,1H3
InChIKeyKQIVJPUVZABBQH-UHFFFAOYSA-N
MW306.76 g/mol
LogP4.05
Rot. Bonds5

About methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate

methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate (PubChem CID 134943903) has the molecular formula C17H16ClFO2 and a molecular weight of 306.76 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate
PubChem CID134943903
Molecular FormulaC17H16ClFO2
Molecular Weight306.76 g/mol
Exact Mass306.08
IUPAC Namemethyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccccc1F)Cc1ccccc1Cl
InChIInChI=1S/C17H16ClFO2/c1-21-17(20)14(10-12-6-2-4-8-15(12)18)11-13-7-3-5-9-16(13)19/h2-9,14H,10-11H2,1H3
InChIKeyKQIVJPUVZABBQH-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl (2-chlorophenyl)acetate
CID 93683
3-(2-Chlorophenyl)-2-methylpropanoic acid
CID 11252613
Methyl bis(p-chlorophenyl)acetate
CID 346996
Benzenebutanoic acid, 3-chloro-4-cyclohexyl-, butyl ester
CID 208684
Methyl 3-(2-chlorophenyl)-2-cyanopropanoate
CID 275607
3-(2-Chloro-6-fluorophenyl)propanoic acid
CID 9149705
Methyl 3-(4-chlorophenyl)propanoate
CID 8027172
methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate
CID 10595479
2-[4-(2-Chlorophenyl)-3-fluorophenyl]propanoic acid
CID 11529225
7-[4-[(2-Chlorophenyl)methyl]phenyl]heptanoic acid
CID 15667437
Ethyl 3-(2-chlorophenyl)-2-methylpropanoate
CID 67450814
Methyl alpha-acetyl-2-chlorobenzenepropanoate
CID 2757410

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate?
The IUPAC name of methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate (CID 134943903) is methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate.
What is the SMILES notation for methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate?
The canonical SMILES for methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate is COC(=O)C(Cc1ccccc1F)Cc1ccccc1Cl.
What is the InChIKey of methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate?
The InChIKey is KQIVJPUVZABBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO2/c1-21-17(20)14(10-12-6-2-4-8-15(12)18)11-13-7-3-5-9-16(13)19/h2-9,14H,10-11H2,1H3.
What are the key properties of methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate?
methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate has a molecular weight of 306.76 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 134943903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).