3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid

C41H28O4 — CID 139949322

IUPAC3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid
SMILESCC(C)(c1cccc(C(=O)O)c1C#Cc1ccc2ccccc2c1)c1cccc(C(=O)O)c1C#Cc1ccc2ccccc2c1
InChIInChI=1S/C41H28O4/c1-41(2,37-15-7-13-35(39(42)43)33(37)23-19-27-17-21-29-9-3-5-11-31(29)25-27)38-16-8-14-36(40(44)45)34(38)24-20-28-18-22-30-10-4-6-12-32(30)26-28/h3-18,21-22,25-26H,1-2H3,(H,42,43)(H,44,45)
InChIKeyQPDYYMPXZNGGMP-UHFFFAOYSA-N
MW584.67 g/mol
LogP8.51
Rot. Bonds4

About 3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid

3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid (PubChem CID 139949322) has the molecular formula C41H28O4 and a molecular weight of 584.67 g/mol. Its IUPAC name is 3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid.

Molecular Properties

Compound Name3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid
PubChem CID139949322
Molecular FormulaC41H28O4
Molecular Weight584.67 g/mol
Exact Mass584.20
IUPAC Name3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid
SMILESCC(C)(c1cccc(C(=O)O)c1C#Cc1ccc2ccccc2c1)c1cccc(C(=O)O)c1C#Cc1ccc2ccccc2c1
InChIInChI=1S/C41H28O4/c1-41(2,37-15-7-13-35(39(42)43)33(37)23-19-27-17-21-29-9-3-5-11-31(29)25-27)38-16-8-14-36(40(44)45)34(38)24-20-28-18-22-30-10-4-6-12-32(30)26-28/h3-18,21-22,25-26H,1-2H3,(H,42,43)(H,44,45)
InChIKeyQPDYYMPXZNGGMP-UHFFFAOYSA-N
XLogP8.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 58.51
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

2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid
CID 139949297
8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid
CID 139949341
2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid
CID 139949288
5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
CID 139949356
9,10-bis(2-naphthalen-2-ylethynyl)anthracene
CID 101489340
6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid
CID 121005390
2-hydroxybenzoic acid;2-[2-(2-hydroxyphenyl)propan-2-yl]phenol
CID 174517600
7-tert-butylnaphthalene-1-carboxylic acid
CID 130352675
4-naphthalen-2-ylbut-3-ynoic acid
CID 162688593
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
naphthalene;phthalic acid
CID 158069637
2-(2-phenylethynyl)anthracene
CID 143875510

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid?
The IUPAC name of 3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid (CID 139949322) is 3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid.
What is the SMILES notation for 3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid?
The canonical SMILES for 3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid is CC(C)(c1cccc(C(=O)O)c1C#Cc1ccc2ccccc2c1)c1cccc(C(=O)O)c1C#Cc1ccc2ccccc2c1.
What is the InChIKey of 3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid?
The InChIKey is QPDYYMPXZNGGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28O4/c1-41(2,37-15-7-13-35(39(42)43)33(37)23-19-27-17-21-29-9-3-5-11-31(29)25-27)38-16-8-14-36(40(44)45)34(38)24-20-28-18-22-30-10-4-6-12-32(30)26-28/h3-18,21-22,25-26H,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid?
3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid has a molecular weight of 584.67 g/mol, XLogP of 8.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid is sourced from PubChem (CID 139949322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).