ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate

C12H12F2O3 — CID 59760132

IUPACethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)c(OC)cc1F
InChIInChI=1S/C12H12F2O3/c1-3-17-12(15)5-4-8-6-10(14)11(16-2)7-9(8)13/h4-7H,3H2,1-2H3/b5-4+
InChIKeyVBHCECFVBXULRL-SNAWJCMRSA-N
MW242.22 g/mol
LogP2.55
Rot. Bonds4

About ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate

ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate (PubChem CID 59760132) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
PubChem CID59760132
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Nameethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)c(OC)cc1F
InChIInChI=1S/C12H12F2O3/c1-3-17-12(15)5-4-8-6-10(14)11(16-2)7-9(8)13/h4-7H,3H2,1-2H3/b5-4+
InChIKeyVBHCECFVBXULRL-SNAWJCMRSA-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 (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
ethyl (E)-3-(2-ethyl-3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 58566362
ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
CID 76832046
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 76571776
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate (CID 59760132) is ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate is CCOC(=O)/C=C/c1cc(F)c(OC)cc1F.
What is the InChIKey of ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is VBHCECFVBXULRL-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-3-17-12(15)5-4-8-6-10(14)11(16-2)7-9(8)13/h4-7H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate?
ethyl (E)-3-(2,5-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 (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 59760132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).