3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C20H20O4 — CID 22679956

IUPAC3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESC=CCc1ccccc1OCCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C20H20O4/c1-2-5-17-6-3-4-7-19(17)24-15-14-23-18-11-8-16(9-12-18)10-13-20(21)22/h2-4,6-13H,1,5,14-15H2,(H,21,22)
InChIKeyTXFXFGCKGUMZTP-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.97
Rot. Bonds9

About 3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid

3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 22679956) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID22679956
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESC=CCc1ccccc1OCCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C20H20O4/c1-2-5-17-6-3-4-7-19(17)24-15-14-23-18-11-8-16(9-12-18)10-13-20(21)22/h2-4,6-13H,1,5,14-15H2,(H,21,22)
InChIKeyTXFXFGCKGUMZTP-UHFFFAOYSA-N
XLogP3.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 70495721
3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20988505
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
CID 175055126
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
CID 67569703
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 22679956) is 3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid is C=CCc1ccccc1OCCOc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is TXFXFGCKGUMZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-2-5-17-6-3-4-7-19(17)24-15-14-23-18-11-8-16(9-12-18)10-13-20(21)22/h2-4,6-13H,1,5,14-15H2,(H,21,22).
What are the key properties of 3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 324.38 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22679956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).