ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate

C12H12F2O3 — CID 76571776

IUPACethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(F)cc(OC)cc1F
InChIInChI=1S/C12H12F2O3/c1-3-17-12(15)5-4-9-10(13)6-8(16-2)7-11(9)14/h4-7H,3H2,1-2H3
InChIKeyKNWHUTBSXIHTJQ-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.55
Rot. Bonds4

About ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate

ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate (PubChem CID 76571776) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
PubChem CID76571776
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Nameethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(F)cc(OC)cc1F
InChIInChI=1S/C12H12F2O3/c1-3-17-12(15)5-4-9-10(13)6-8(16-2)7-11(9)14/h4-7H,3H2,1-2H3
InChIKeyKNWHUTBSXIHTJQ-UHFFFAOYSA-N
XLogP2.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.55
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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Related Compounds

ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate
CID 78141627
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (Z)-3-(2,3,5,6-tetrafluoro-4-methylphenyl)prop-2-enoate
CID 59021300
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 169481017

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate (CID 76571776) is ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate is CCOC(=O)C=Cc1c(F)cc(OC)cc1F.
What is the InChIKey of ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is KNWHUTBSXIHTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-3-17-12(15)5-4-9-10(13)6-8(16-2)7-11(9)14/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate?
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 242.22 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 76571776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).