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

C20H22O5 — CID 22682975

IUPAC(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCCOc1c(C)cccc1C
InChIInChI=1S/C20H22O5/c1-14-5-4-6-15(2)20(14)25-12-11-24-17-9-7-16(8-10-19(21)22)13-18(17)23-3/h4-10,13H,11-12H2,1-3H3,(H,21,22)/b10-8+
InChIKeyWVMRMXLHLKNLMX-CSKARUKUSA-N
MW342.39 g/mol
LogP3.87
Rot. Bonds8

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

(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 22682975) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID22682975
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCCOc1c(C)cccc1C
InChIInChI=1S/C20H22O5/c1-14-5-4-6-15(2)20(14)25-12-11-24-17-9-7-16(8-10-19(21)22)13-18(17)23-3/h4-10,13H,11-12H2,1-3H3,(H,21,22)/b10-8+
InChIKeyWVMRMXLHLKNLMX-CSKARUKUSA-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-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(E)-3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993299
(E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 162516150
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683597
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 22682975) is (E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OCCOc1c(C)cccc1C.
What is the InChIKey of (E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is WVMRMXLHLKNLMX-CSKARUKUSA-N. The full InChI is InChI=1S/C20H22O5/c1-14-5-4-6-15(2)20(14)25-12-11-24-17-9-7-16(8-10-19(21)22)13-18(17)23-3/h4-10,13H,11-12H2,1-3H3,(H,21,22)/b10-8+.
What are the key properties of (E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-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 (E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 22682975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).