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

C21H24O4 — CID 70495721

IUPAC3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
SMILESCCCc1ccccc1OCCCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C21H24O4/c1-2-6-18-7-3-4-8-20(18)25-16-5-15-24-19-12-9-17(10-13-19)11-14-21(22)23/h3-4,7-14H,2,5-6,15-16H2,1H3,(H,22,23)
InChIKeyYYOMXUSLTMTEPJ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.58
Rot. Bonds10

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

3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid (PubChem CID 70495721) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
PubChem CID70495721
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
SMILESCCCc1ccccc1OCCCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C21H24O4/c1-2-6-18-7-3-4-8-20(18)25-16-5-15-24-19-12-9-17(10-13-19)11-14-21(22)23/h3-4,7-14H,2,5-6,15-16H2,1H3,(H,22,23)
InChIKeyYYOMXUSLTMTEPJ-UHFFFAOYSA-N
XLogP4.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.58
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

3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22679956
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 70494588
3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20988505
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
CID 67569703
4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide
CID 69222529
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
CID 68691313

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid (CID 70495721) is 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid is CCCc1ccccc1OCCCOc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid?
The InChIKey is YYOMXUSLTMTEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-2-6-18-7-3-4-8-20(18)25-16-5-15-24-19-12-9-17(10-13-19)11-14-21(22)23/h3-4,7-14H,2,5-6,15-16H2,1H3,(H,22,23).
What are the key properties of 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid?
3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70495721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).