(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid

C21H17FO4S — CID 22685046

IUPAC(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(OCCOc2ccc(F)cc2)cc1)c1cccs1
InChIInChI=1S/C21H17FO4S/c22-16-5-9-18(10-6-16)26-12-11-25-17-7-3-15(4-8-17)14-19(21(23)24)20-2-1-13-27-20/h1-10,13-14H,11-12H2,(H,23,24)/b19-14-
InChIKeyVKKITSJKPKKJBE-RGEXLXHISA-N
MW384.43 g/mol
LogP4.97
Rot. Bonds8

About (E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid

(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 22685046) has the molecular formula C21H17FO4S and a molecular weight of 384.43 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
PubChem CID22685046
Molecular FormulaC21H17FO4S
Molecular Weight384.43 g/mol
Exact Mass384.08
IUPAC Name(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(OCCOc2ccc(F)cc2)cc1)c1cccs1
InChIInChI=1S/C21H17FO4S/c22-16-5-9-18(10-6-16)26-12-11-25-17-7-3-15(4-8-17)14-19(21(23)24)20-2-1-13-27-20/h1-10,13-14H,11-12H2,(H,23,24)/b19-14-
InChIKeyVKKITSJKPKKJBE-RGEXLXHISA-N
XLogP4.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid (CID 22685046) is (E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid is O=C(O)/C(=C\c1ccc(OCCOc2ccc(F)cc2)cc1)c1cccs1.
What is the InChIKey of (E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is VKKITSJKPKKJBE-RGEXLXHISA-N. The full InChI is InChI=1S/C21H17FO4S/c22-16-5-9-18(10-6-16)26-12-11-25-17-7-3-15(4-8-17)14-19(21(23)24)20-2-1-13-27-20/h1-10,13-14H,11-12H2,(H,23,24)/b19-14-.
What are the key properties of (E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 384.43 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 22685046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).