2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid

C41H28O4 — CID 139949297

IUPAC2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid
SMILESCC(C)(c1c(C#Cc2ccc3ccccc3c2)cccc1C(=O)O)c1c(C#Cc2ccc3ccccc3c2)cccc1C(=O)O
InChIInChI=1S/C41H28O4/c1-41(2,37-31(13-7-15-35(37)39(42)43)23-19-27-17-21-29-9-3-5-11-33(29)25-27)38-32(14-8-16-36(38)40(44)45)24-20-28-18-22-30-10-4-6-12-34(30)26-28/h3-18,21-22,25-26H,1-2H3,(H,42,43)(H,44,45)
InChIKeyDJHAXWDKSBYWTD-UHFFFAOYSA-N
MW584.67 g/mol
LogP8.51
Rot. Bonds4

About 2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid

2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid (PubChem CID 139949297) has the molecular formula C41H28O4 and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid
PubChem CID139949297
Molecular FormulaC41H28O4
Molecular Weight584.67 g/mol
Exact Mass584.20
IUPAC Name2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid
SMILESCC(C)(c1c(C#Cc2ccc3ccccc3c2)cccc1C(=O)O)c1c(C#Cc2ccc3ccccc3c2)cccc1C(=O)O
InChIInChI=1S/C41H28O4/c1-41(2,37-31(13-7-15-35(37)39(42)43)23-19-27-17-21-29-9-3-5-11-33(29)25-27)38-32(14-8-16-36(38)40(44)45)24-20-28-18-22-30-10-4-6-12-34(30)26-28/h3-18,21-22,25-26H,1-2H3,(H,42,43)(H,44,45)
InChIKeyDJHAXWDKSBYWTD-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid?
The IUPAC name of 2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid (CID 139949297) is 2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid.
What is the SMILES notation for 2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid?
The canonical SMILES for 2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid is CC(C)(c1c(C#Cc2ccc3ccccc3c2)cccc1C(=O)O)c1c(C#Cc2ccc3ccccc3c2)cccc1C(=O)O.
What is the InChIKey of 2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid?
The InChIKey is DJHAXWDKSBYWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28O4/c1-41(2,37-31(13-7-15-35(37)39(42)43)23-19-27-17-21-29-9-3-5-11-33(29)25-27)38-32(14-8-16-36(38)40(44)45)24-20-28-18-22-30-10-4-6-12-34(30)26-28/h3-18,21-22,25-26H,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid?
2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(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 2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid is sourced from PubChem (CID 139949297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).