3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C22H26O5 — CID 22687619

IUPAC3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCCc1ccc(OCCOc2ccc(C=CC(=O)O)cc2OCC)cc1
InChIInChI=1S/C22H26O5/c1-3-5-17-6-10-19(11-7-17)26-14-15-27-20-12-8-18(9-13-22(23)24)16-21(20)25-4-2/h6-13,16H,3-5,14-15H2,1-2H3,(H,23,24)
InChIKeyNHKBTTNIDPPPGG-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.59
Rot. Bonds11

About 3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid

3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 22687619) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID22687619
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCCc1ccc(OCCOc2ccc(C=CC(=O)O)cc2OCC)cc1
InChIInChI=1S/C22H26O5/c1-3-5-17-6-10-19(11-7-17)26-14-15-27-20-12-8-18(9-13-22(23)24)16-21(20)25-4-2/h6-13,16H,3-5,14-15H2,1-2H3,(H,23,24)
InChIKeyNHKBTTNIDPPPGG-UHFFFAOYSA-N
XLogP4.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.59
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-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid
CID 20991840
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 20988708
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid
CID 20989085
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 22687619) is 3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid is CCCc1ccc(OCCOc2ccc(C=CC(=O)O)cc2OCC)cc1.
What is the InChIKey of 3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is NHKBTTNIDPPPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-3-5-17-6-10-19(11-7-17)26-14-15-27-20-12-8-18(9-13-22(23)24)16-21(20)25-4-2/h6-13,16H,3-5,14-15H2,1-2H3,(H,23,24).
What are the key properties of 3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 370.45 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22687619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).