4-[3-(2-phenylethynyl)phenoxy]phthalic acid

C22H14O5 — CID 18624391

IUPAC4-[3-(2-phenylethynyl)phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1C(=O)O
InChIInChI=1S/C22H14O5/c23-21(24)19-12-11-18(14-20(19)22(25)26)27-17-8-4-7-16(13-17)10-9-15-5-2-1-3-6-15/h1-8,11-14H,(H,23,24)(H,25,26)
InChIKeySCCFISBBIZSWIK-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.28
Rot. Bonds4

About 4-[3-(2-phenylethynyl)phenoxy]phthalic acid

4-[3-(2-phenylethynyl)phenoxy]phthalic acid (PubChem CID 18624391) has the molecular formula C22H14O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 4-[3-(2-phenylethynyl)phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[3-(2-phenylethynyl)phenoxy]phthalic acid
PubChem CID18624391
Molecular FormulaC22H14O5
Molecular Weight358.35 g/mol
Exact Mass358.08
IUPAC Name4-[3-(2-phenylethynyl)phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1C(=O)O
InChIInChI=1S/C22H14O5/c23-21(24)19-12-11-18(14-20(19)22(25)26)27-17-8-4-7-16(13-17)10-9-15-5-2-1-3-6-15/h1-8,11-14H,(H,23,24)(H,25,26)
InChIKeySCCFISBBIZSWIK-UHFFFAOYSA-N
XLogP4.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
CID 139902783
5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
CID 67519915
4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid
CID 18419929
[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone
CID 59782555
4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid
CID 70467908
4-[2-(4-phenylphenyl)ethynyl]phthalic acid
CID 11537443
4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
CID 146344853
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid
CID 69061581
4-naphthalen-1-yloxyphthalic acid
CID 174697498
4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
CID 67343205

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-phenylethynyl)phenoxy]phthalic acid?
The IUPAC name of 4-[3-(2-phenylethynyl)phenoxy]phthalic acid (CID 18624391) is 4-[3-(2-phenylethynyl)phenoxy]phthalic acid.
What is the SMILES notation for 4-[3-(2-phenylethynyl)phenoxy]phthalic acid?
The canonical SMILES for 4-[3-(2-phenylethynyl)phenoxy]phthalic acid is O=C(O)c1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1C(=O)O.
What is the InChIKey of 4-[3-(2-phenylethynyl)phenoxy]phthalic acid?
The InChIKey is SCCFISBBIZSWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O5/c23-21(24)19-12-11-18(14-20(19)22(25)26)27-17-8-4-7-16(13-17)10-9-15-5-2-1-3-6-15/h1-8,11-14H,(H,23,24)(H,25,26).
What are the key properties of 4-[3-(2-phenylethynyl)phenoxy]phthalic acid?
4-[3-(2-phenylethynyl)phenoxy]phthalic acid has a molecular weight of 358.35 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-phenylethynyl)phenoxy]phthalic acid is sourced from PubChem (CID 18624391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).