3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid

C23H26O6 — CID 70494588

IUPAC3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
SMILESCCCc1cc(OCCCOc2ccc(C=CC(=O)O)cc2)cc(C(C)=O)c1O
InChIInChI=1S/C23H26O6/c1-3-5-18-14-20(15-21(16(2)24)23(18)27)29-13-4-12-28-19-9-6-17(7-10-19)8-11-22(25)26/h6-11,14-15,27H,3-5,12-13H2,1-2H3,(H,25,26)
InChIKeyWPJOWMPJYJYFHY-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.49
Rot. Bonds11

About 3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid

3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid (PubChem CID 70494588) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
PubChem CID70494588
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
SMILESCCCc1cc(OCCCOc2ccc(C=CC(=O)O)cc2)cc(C(C)=O)c1O
InChIInChI=1S/C23H26O6/c1-3-5-18-14-20(15-21(16(2)24)23(18)27)29-13-4-12-28-19-9-6-17(7-10-19)8-11-22(25)26/h6-11,14-15,27H,3-5,12-13H2,1-2H3,(H,25,26)
InChIKeyWPJOWMPJYJYFHY-UHFFFAOYSA-N
XLogP4.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 70495721
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 13019317
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
(E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019326
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22687619

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid (CID 70494588) is 3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid is CCCc1cc(OCCCOc2ccc(C=CC(=O)O)cc2)cc(C(C)=O)c1O.
What is the InChIKey of 3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid?
The InChIKey is WPJOWMPJYJYFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-3-5-18-14-20(15-21(16(2)24)23(18)27)29-13-4-12-28-19-9-6-17(7-10-19)8-11-22(25)26/h6-11,14-15,27H,3-5,12-13H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid?
3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid has a molecular weight of 398.46 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-acetyl-4-hydroxy-5-propylphenoxy)propoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70494588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).