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

C22H19FO4S — CID 20990756

IUPAC(E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCCOc1cc(/C=C(\C(=O)O)c2cccs2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H19FO4S/c1-2-26-20-13-16(12-18(22(24)25)21-4-3-11-28-21)7-10-19(20)27-14-15-5-8-17(23)9-6-15/h3-13H,2,14H2,1H3,(H,24,25)/b18-12-
InChIKeyDASKWHHKWGGOQY-PDGQHHTCSA-N
MW398.46 g/mol
LogP5.49
Rot. Bonds8

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

(E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 20990756) has the molecular formula C22H19FO4S and a molecular weight of 398.46 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
PubChem CID20990756
Molecular FormulaC22H19FO4S
Molecular Weight398.46 g/mol
Exact Mass398.10
IUPAC Name(E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCCOc1cc(/C=C(\C(=O)O)c2cccs2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H19FO4S/c1-2-26-20-13-16(12-18(22(24)25)21-4-3-11-28-21)7-10-19(20)27-14-15-5-8-17(23)9-6-15/h3-13H,2,14H2,1H3,(H,24,25)/b18-12-
InChIKeyDASKWHHKWGGOQY-PDGQHHTCSA-N
XLogP5.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83951988
(E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20986596
(Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20989344
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94829935
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327983
benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 8852180
(E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209603
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126219707
4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126396197
5-[[2-ethoxy-4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 5221643
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 124651956
(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544755

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid (CID 20990756) is (E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid is CCOc1cc(/C=C(\C(=O)O)c2cccs2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is DASKWHHKWGGOQY-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H19FO4S/c1-2-26-20-13-16(12-18(22(24)25)21-4-3-11-28-21)7-10-19(20)27-14-15-5-8-17(23)9-6-15/h3-13H,2,14H2,1H3,(H,24,25)/b18-12-.
What are the key properties of (E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 398.46 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 20990756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).