methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate

C14H15ClF2O3 — CID 166695703

IUPACmethyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)c1cc(C)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C14H15ClF2O3/c1-7-5-10(8(2)9(3)13(18)19-4)6-11(15)12(7)20-14(16)17/h5-6,8,14H,3H2,1-2,4H3
InChIKeyWKHGFYUSMHLPKL-UHFFFAOYSA-N
MW304.72 g/mol
LogP4.08
Rot. Bonds5

About methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate

methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate (PubChem CID 166695703) has the molecular formula C14H15ClF2O3 and a molecular weight of 304.72 g/mol. Its IUPAC name is methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate
PubChem CID166695703
Molecular FormulaC14H15ClF2O3
Molecular Weight304.72 g/mol
Exact Mass304.07
IUPAC Namemethyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)c1cc(C)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C14H15ClF2O3/c1-7-5-10(8(2)9(3)13(18)19-4)6-11(15)12(7)20-14(16)17/h5-6,8,14H,3H2,1-2,4H3
InChIKeyWKHGFYUSMHLPKL-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.72
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate?
The IUPAC name of methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate (CID 166695703) is methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate.
What is the SMILES notation for methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate?
The canonical SMILES for methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate is C=C(C(=O)OC)C(C)c1cc(C)c(OC(F)F)c(Cl)c1.
What is the InChIKey of methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate?
The InChIKey is WKHGFYUSMHLPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2O3/c1-7-5-10(8(2)9(3)13(18)19-4)6-11(15)12(7)20-14(16)17/h5-6,8,14H,3H2,1-2,4H3.
What are the key properties of methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate?
methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate has a molecular weight of 304.72 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloro-4-(difluoromethoxy)-5-methylphenyl]-2-methylidenebutanoate is sourced from PubChem (CID 166695703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).