3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid

C20H22O5 — CID 22683597

IUPAC3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(OCCOc2c(C)cccc2C)c1
InChIInChI=1S/C20H22O5/c1-14-5-4-6-15(2)20(14)25-12-11-24-18-13-17(23-3)9-7-16(18)8-10-19(21)22/h4-10,13H,11-12H2,1-3H3,(H,21,22)
InChIKeyJELQDMSFLBFWHL-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.87
Rot. Bonds8

About 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid

3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 22683597) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID22683597
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(OCCOc2c(C)cccc2C)c1
InChIInChI=1S/C20H22O5/c1-14-5-4-6-15(2)20(14)25-12-11-24-18-13-17(23-3)9-7-16(18)8-10-19(21)22/h4-10,13H,11-12H2,1-3H3,(H,21,22)
InChIKeyJELQDMSFLBFWHL-UHFFFAOYSA-N
XLogP3.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.87
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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Related Compounds

3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20993694
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77100285
(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22682975
3-[2-(2-cyclopropylethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77073969
methyl 2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxybenzoate
CID 52891591
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
CID 77016425
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 76898220

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid (CID 22683597) is 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)c(OCCOc2c(C)cccc2C)c1.
What is the InChIKey of 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is JELQDMSFLBFWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-14-5-4-6-15(2)20(14)25-12-11-24-18-13-17(23-3)9-7-16(18)8-10-19(21)22/h4-10,13H,11-12H2,1-3H3,(H,21,22).
What are the key properties of 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 342.39 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 22683597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).