3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid

C30H18O4 — CID 22140195

IUPAC3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1cc(C#Cc2ccccc2)cc(-c2cc(C#Cc3ccccc3)cc(C(=O)O)c2)c1
InChIInChI=1S/C30H18O4/c31-29(32)27-17-23(13-11-21-7-3-1-4-8-21)15-25(19-27)26-16-24(18-28(20-26)30(33)34)14-12-22-9-5-2-6-10-22/h1-10,15-20H,(H,31,32)(H,33,34)
InChIKeyNRXCPOXNUQCKAM-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.55
Rot. Bonds3

About 3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid

3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid (PubChem CID 22140195) has the molecular formula C30H18O4 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
PubChem CID22140195
Molecular FormulaC30H18O4
Molecular Weight442.47 g/mol
Exact Mass442.12
IUPAC Name3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1cc(C#Cc2ccccc2)cc(-c2cc(C#Cc3ccccc3)cc(C(=O)O)c2)c1
InChIInChI=1S/C30H18O4/c31-29(32)27-17-23(13-11-21-7-3-1-4-8-21)15-25(19-27)26-16-24(18-28(20-26)30(33)34)14-12-22-9-5-2-6-10-22/h1-10,15-20H,(H,31,32)(H,33,34)
InChIKeyNRXCPOXNUQCKAM-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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Related Compounds

5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid
CID 175949462
3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid
CID 140530012
5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
CID 139949356
2-(2-phenylethynyl)azulene
CID 139039957
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
3-(3-carboxyphenyl)-5-ethynylbenzoic acid
CID 139969699
5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
CID 67519915
3-(2-phenylethynyl)benzoate
CID 6994341
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
CID 139987206

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid?
The IUPAC name of 3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid (CID 22140195) is 3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid is O=C(O)c1cc(C#Cc2ccccc2)cc(-c2cc(C#Cc3ccccc3)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid?
The InChIKey is NRXCPOXNUQCKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O4/c31-29(32)27-17-23(13-11-21-7-3-1-4-8-21)15-25(19-27)26-16-24(18-28(20-26)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 3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid?
3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(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 3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 22140195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).