3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C22H26O5 — CID 22682627

IUPAC3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C22H26O5/c1-15(2)18-8-5-16(3)13-20(18)26-11-12-27-21-14-17(7-10-22(23)24)6-9-19(21)25-4/h5-10,13-15H,11-12H2,1-4H3,(H,23,24)
InChIKeyDGQLWEJORQDIQL-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.68
Rot. Bonds9

About 3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid

3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 22682627) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID22682627
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C22H26O5/c1-15(2)18-8-5-16(3)13-20(18)26-11-12-27-21-14-17(7-10-22(23)24)6-9-19(21)25-4/h5-10,13-15H,11-12H2,1-4H3,(H,23,24)
InChIKeyDGQLWEJORQDIQL-UHFFFAOYSA-N
XLogP4.68
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.68
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-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22685096
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
3-[4-methoxy-3-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22686274
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993299
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 22682627) is 3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1OCCOc1cc(C)ccc1C(C)C.
What is the InChIKey of 3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is DGQLWEJORQDIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-15(2)18-8-5-16(3)13-20(18)26-11-12-27-21-14-17(7-10-22(23)24)6-9-19(21)25-4/h5-10,13-15H,11-12H2,1-4H3,(H,23,24).
What are the key properties of 3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 370.45 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22682627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).