3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid

C20H22O5 — CID 20991814

IUPAC3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C20H22O5/c1-14-10-15(2)12-17(11-14)24-8-9-25-19-13-16(5-7-20(21)22)4-6-18(19)23-3/h4-7,10-13H,8-9H2,1-3H3,(H,21,22)
InChIKeyDEZOBZCEINMMML-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.87
Rot. Bonds8

About 3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid

3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 20991814) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID20991814
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C20H22O5/c1-14-10-15(2)12-17(11-14)24-8-9-25-19-13-16(5-7-20(21)22)4-6-18(19)23-3/h4-7,10-13H,8-9H2,1-3H3,(H,21,22)
InChIKeyDEZOBZCEINMMML-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

(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20989484
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
3-[4-methoxy-3-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22686274
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22685096
3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22682627
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid (CID 20991814) is 3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1OCCOc1cc(C)cc(C)c1.
What is the InChIKey of 3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is DEZOBZCEINMMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-14-10-15(2)12-17(11-14)24-8-9-25-19-13-16(5-7-20(21)22)4-6-18(19)23-3/h4-7,10-13H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
3-[3-[2-(3,5-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-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 20991814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).