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

C19H20O4 — CID 22684221

IUPAC3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(C)c(OCCOc2ccc(C=CC(=O)O)cc2)c1
InChIInChI=1S/C19H20O4/c1-14-3-4-15(2)18(13-14)23-12-11-22-17-8-5-16(6-9-17)7-10-19(20)21/h3-10,13H,11-12H2,1-2H3,(H,20,21)
InChIKeyRABFDNIENNEXCE-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.86
Rot. Bonds7

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

3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 22684221) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID22684221
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(C)c(OCCOc2ccc(C=CC(=O)O)cc2)c1
InChIInChI=1S/C19H20O4/c1-14-3-4-15(2)18(13-14)23-12-11-22-17-8-5-16(6-9-17)7-10-19(20)21/h3-10,13H,11-12H2,1-2H3,(H,20,21)
InChIKeyRABFDNIENNEXCE-UHFFFAOYSA-N
XLogP3.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.86
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

4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993022
3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987008
3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 22686730
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 61029647
3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918836
(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 43364461
3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20988505
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 22684221) is 3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is Cc1ccc(C)c(OCCOc2ccc(C=CC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is RABFDNIENNEXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-14-3-4-15(2)18(13-14)23-12-11-22-17-8-5-16(6-9-17)7-10-19(20)21/h3-10,13H,11-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22684221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).