2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid

C30H18O4 — CID 22140199

IUPAC2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccccc2)cc1-c1cc(C#Cc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C30H18O4/c31-29(32)25-17-15-23(13-11-21-7-3-1-4-8-21)19-27(25)28-20-24(16-18-26(28)30(33)34)14-12-22-9-5-2-6-10-22/h1-10,15-20H,(H,31,32)(H,33,34)
InChIKeyNYSKMBIWPKZWFE-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.55
Rot. Bonds3

About 2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid

2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid (PubChem CID 22140199) has the molecular formula C30H18O4 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
PubChem CID22140199
Molecular FormulaC30H18O4
Molecular Weight442.47 g/mol
Exact Mass442.12
IUPAC Name2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccccc2)cc1-c1cc(C#Cc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C30H18O4/c31-29(32)25-17-15-23(13-11-21-7-3-1-4-8-21)19-27(25)28-20-24(16-18-26(28)30(33)34)14-12-22-9-5-2-6-10-22/h1-10,15-20H,(H,31,32)(H,33,34)
InChIKeyNYSKMBIWPKZWFE-UHFFFAOYSA-N
XLogP5.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid?
The IUPAC name of 2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid (CID 22140199) is 2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid is O=C(O)c1ccc(C#Cc2ccccc2)cc1-c1cc(C#Cc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid?
The InChIKey is NYSKMBIWPKZWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O4/c31-29(32)25-17-15-23(13-11-21-7-3-1-4-8-21)19-27(25)28-20-24(16-18-26(28)30(33)34)14-12-22-9-5-2-6-10-22/h1-10,15-20H,(H,31,32)(H,33,34).
What are the key properties of 2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid?
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid has a molecular weight of 442.47 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 22140199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).