2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid

C25H22O4 — CID 59219336

IUPAC2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid
SMILESCCOc1ccc(C#CCOc2ccc(-c3cccc(CC(=O)O)c3)cc2)cc1
InChIInChI=1S/C25H22O4/c1-2-28-23-12-8-19(9-13-23)6-4-16-29-24-14-10-21(11-15-24)22-7-3-5-20(17-22)18-25(26)27/h3,5,7-15,17H,2,16,18H2,1H3,(H,26,27)
InChIKeyISLHSDYKZSBJOK-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.81
Rot. Bonds7

About 2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid

2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid (PubChem CID 59219336) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid
PubChem CID59219336
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid
SMILESCCOc1ccc(C#CCOc2ccc(-c3cccc(CC(=O)O)c3)cc2)cc1
InChIInChI=1S/C25H22O4/c1-2-28-23-12-8-19(9-13-23)6-4-16-29-24-14-10-21(11-15-24)22-7-3-5-20(17-22)18-25(26)27/h3,5,7-15,17H,2,16,18H2,1H3,(H,26,27)
InChIKeyISLHSDYKZSBJOK-UHFFFAOYSA-N
XLogP4.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid
CID 23122371
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid
CID 59218903
2-hydroxy-3-[4-[3-(4-phenylphenoxy)prop-1-ynyl]phenyl]propanoic acid
CID 142194155
1-[3-(4-ethoxyphenyl)phenyl]-2-methylpropan-1-one
CID 94278974
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 68634375
2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid
CID 68634480
2-[3-(cyclopropylmethoxy)-5-[3-(4-ethoxyphenyl)phenoxy]phenyl]acetic acid
CID 59820336
2-[[3-(4-ethoxyphenyl)phenyl]methylsulfinyl]acetamide
CID 11536986
2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
CID 59219327

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid (CID 59219336) is 2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid is CCOc1ccc(C#CCOc2ccc(-c3cccc(CC(=O)O)c3)cc2)cc1.
What is the InChIKey of 2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid?
The InChIKey is ISLHSDYKZSBJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-2-28-23-12-8-19(9-13-23)6-4-16-29-24-14-10-21(11-15-24)22-7-3-5-20(17-22)18-25(26)27/h3,5,7-15,17H,2,16,18H2,1H3,(H,26,27).
What are the key properties of 2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid?
2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid has a molecular weight of 386.45 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59219336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).