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

C29H22O4 — CID 23122371

IUPAC2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ccccc2OCC#Cc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C29H22O4/c30-29(31)21-23-8-6-12-26(20-23)33-28-14-5-4-13-27(28)32-19-7-9-22-15-17-25(18-16-22)24-10-2-1-3-11-24/h1-6,8,10-18,20H,19,21H2,(H,30,31)
InChIKeyKURAQWQHSZPEJU-UHFFFAOYSA-N
MW434.49 g/mol
LogP6.20
Rot. Bonds7

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

2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid (PubChem CID 23122371) has the molecular formula C29H22O4 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid
PubChem CID23122371
Molecular FormulaC29H22O4
Molecular Weight434.49 g/mol
Exact Mass434.15
IUPAC Name2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ccccc2OCC#Cc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C29H22O4/c30-29(31)21-23-8-6-12-26(20-23)33-28-14-5-4-13-27(28)32-19-7-9-22-15-17-25(18-16-22)24-10-2-1-3-11-24/h1-6,8,10-18,20H,19,21H2,(H,30,31)
InChIKeyKURAQWQHSZPEJU-UHFFFAOYSA-N
XLogP6.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 56.20
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-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid
CID 59219336
2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid
CID 59218903
2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid
CID 68634480
2-hydroxy-3-[4-[3-(4-phenylphenoxy)prop-1-ynyl]phenyl]propanoic acid
CID 142194155
2-[3-(2-phenylethynyl)phenyl]acetic acid
CID 69085566
2-methyl-3-[4-methyl-2-[3-(4-methylphenyl)prop-2-ynoxy]phenoxy]benzoic acid
CID 23122395
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250
2-[3-[3-(6-methoxy-3-pyridinyl)phenoxy]phenyl]acetic acid
CID 59803473
2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 68634375

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid (CID 23122371) is 2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid is O=C(O)Cc1cccc(Oc2ccccc2OCC#Cc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid?
The InChIKey is KURAQWQHSZPEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O4/c30-29(31)21-23-8-6-12-26(20-23)33-28-14-5-4-13-27(28)32-19-7-9-22-15-17-25(18-16-22)24-10-2-1-3-11-24/h1-6,8,10-18,20H,19,21H2,(H,30,31).
What are the key properties of 2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid?
2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid has a molecular weight of 434.49 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-(4-phenylphenyl)prop-2-ynoxy]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 23122371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).