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

C20H22O4 — CID 20988505

IUPAC3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCC(C)c1ccccc1OCCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C20H22O4/c1-15(2)18-5-3-4-6-19(18)24-14-13-23-17-10-7-16(8-11-17)9-12-20(21)22/h3-12,15H,13-14H2,1-2H3,(H,21,22)
InChIKeyFMPHUFPEWUCJBQ-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.37
Rot. Bonds8

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

3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20988505) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20988505
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCC(C)c1ccccc1OCCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C20H22O4/c1-15(2)18-5-3-4-6-19(18)24-14-13-23-17-10-7-16(8-11-17)9-12-20(21)22/h3-12,15H,13-14H2,1-2H3,(H,21,22)
InChIKeyFMPHUFPEWUCJBQ-UHFFFAOYSA-N
XLogP4.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22679956
3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 70495721
(E)-3-(4-ethoxyphenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
CID 17227225
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-[4-methoxy-3-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22686274
3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22684221
3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid
CID 70283324
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987008
(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
CID 67569703

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20988505) is 3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid is CC(C)c1ccccc1OCCOc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is FMPHUFPEWUCJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-15(2)18-5-3-4-6-19(18)24-14-13-23-17-10-7-16(8-11-17)9-12-20(21)22/h3-12,15H,13-14H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 326.39 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20988505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).