(E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid

C15H19FO4 — CID 83949963

IUPAC(E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid
SMILESCCOc1cc(F)c(/C(=C/C(=O)O)CC)cc1OCC
InChIInChI=1S/C15H19FO4/c1-4-10(7-15(17)18)11-8-13(19-5-2)14(20-6-3)9-12(11)16/h7-9H,4-6H2,1-3H3,(H,17,18)/b10-7+
InChIKeyUYJVSWGYJVSMON-JXMROGBWSA-N
MW282.31 g/mol
LogP3.50
Rot. Bonds7

About (E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid

(E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid (PubChem CID 83949963) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is (E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid
PubChem CID83949963
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name(E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid
SMILESCCOc1cc(F)c(/C(=C/C(=O)O)CC)cc1OCC
InChIInChI=1S/C15H19FO4/c1-4-10(7-15(17)18)11-8-13(19-5-2)14(20-6-3)9-12(11)16/h7-9H,4-6H2,1-3H3,(H,17,18)/b10-7+
InChIKeyUYJVSWGYJVSMON-JXMROGBWSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid
CID 83959383
(E)-3-(2,3-diethoxyphenyl)pent-2-enoic acid
CID 83950039
(Z)-3-(2,3-difluorophenyl)pent-2-enoic acid
CID 67458775
(E)-3-(4-ethoxy-3-fluorophenyl)but-2-enoic acid
CID 82287324
(E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid
CID 83957903
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
2-ethoxy-4,5-difluorophenol
CID 131306358
(E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid
CID 125470550
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
(E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid
CID 83958708
(Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid
CID 82122325
(E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid
CID 83957347

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid?
The IUPAC name of (E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid (CID 83949963) is (E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid.
What is the SMILES notation for (E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid?
The canonical SMILES for (E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid is CCOc1cc(F)c(/C(=C/C(=O)O)CC)cc1OCC.
What is the InChIKey of (E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid?
The InChIKey is UYJVSWGYJVSMON-JXMROGBWSA-N. The full InChI is InChI=1S/C15H19FO4/c1-4-10(7-15(17)18)11-8-13(19-5-2)14(20-6-3)9-12(11)16/h7-9H,4-6H2,1-3H3,(H,17,18)/b10-7+.
What are the key properties of (E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid?
(E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid has a molecular weight of 282.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-diethoxy-2-fluorophenyl)pent-2-enoic acid is sourced from PubChem (CID 83949963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).