methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate

C10H7ClF2O2 — CID 169479857

IUPACmethyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1c(F)cc(Cl)cc1F
InChIInChI=1S/C10H7ClF2O2/c1-15-10(14)3-2-7-8(12)4-6(11)5-9(7)13/h2-5H,1H3
InChIKeyPOXJQJXTBYDFME-UHFFFAOYSA-N
MW232.61 g/mol
LogP2.80
Rot. Bonds2

About methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate

methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate (PubChem CID 169479857) has the molecular formula C10H7ClF2O2 and a molecular weight of 232.61 g/mol. Its IUPAC name is methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate
PubChem CID169479857
Molecular FormulaC10H7ClF2O2
Molecular Weight232.61 g/mol
Exact Mass232.01
IUPAC Namemethyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1c(F)cc(Cl)cc1F
InChIInChI=1S/C10H7ClF2O2/c1-15-10(14)3-2-7-8(12)4-6(11)5-9(7)13/h2-5H,1H3
InChIKeyPOXJQJXTBYDFME-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.61
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551
methyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 75578261
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate
CID 169478798
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate
CID 86646793
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate
CID 169479862
methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate
CID 140654578
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate (CID 169479857) is methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate is COC(=O)C=Cc1c(F)cc(Cl)cc1F.
What is the InChIKey of methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate?
The InChIKey is POXJQJXTBYDFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2O2/c1-15-10(14)3-2-7-8(12)4-6(11)5-9(7)13/h2-5H,1H3.
What are the key properties of methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate?
methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate has a molecular weight of 232.61 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate is sourced from PubChem (CID 169479857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).