(E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid

C11H10F2O3 — CID 46737624

IUPAC(E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid
SMILESCCOc1ccc(/C=C/C(=O)O)c(F)c1F
InChIInChI=1S/C11H10F2O3/c1-2-16-8-5-3-7(4-6-9(14)15)10(12)11(8)13/h3-6H,2H2,1H3,(H,14,15)/b6-4+
InChIKeyVBDRYDSDLSADTE-GQCTYLIASA-N
MW228.19 g/mol
LogP2.46
Rot. Bonds4

About (E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid

(E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid (PubChem CID 46737624) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is (E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid
PubChem CID46737624
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Name(E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid
SMILESCCOc1ccc(/C=C/C(=O)O)c(F)c1F
InChIInChI=1S/C11H10F2O3/c1-2-16-8-5-3-7(4-6-9(14)15)10(12)11(8)13/h3-6H,2H2,1H3,(H,14,15)/b6-4+
InChIKeyVBDRYDSDLSADTE-GQCTYLIASA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
4-ethoxy-2,3-difluorobenzaldehyde
CID 14495625
(E)-3-(2-fluoro-3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 171009977
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964
(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one
CID 70287765
3-(4-ethoxy-3-iodophenyl)prop-2-enoic acid
CID 53401759
2-(4-ethoxy-2,3-difluorophenyl)-2-oxoacetic acid
CID 117331897
(4-ethoxy-2,3-difluorophenyl)methanimine
CID 130242678
(E)-3-(3-fluoro-2-methoxy-4-pyridinyl)prop-2-enoic acid
CID 130506861
(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026276
3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 165355763

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid (CID 46737624) is (E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid is CCOc1ccc(/C=C/C(=O)O)c(F)c1F.
What is the InChIKey of (E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid?
The InChIKey is VBDRYDSDLSADTE-GQCTYLIASA-N. The full InChI is InChI=1S/C11H10F2O3/c1-2-16-8-5-3-7(4-6-9(14)15)10(12)11(8)13/h3-6H,2H2,1H3,(H,14,15)/b6-4+.
What are the key properties of (E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid?
(E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid has a molecular weight of 228.19 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 46737624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).