4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid

C32H32O2Se — CID 87788698

IUPAC4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc([Se]C#Cc4ccc(C(=O)O)c(CC(C)C)c4)ccc32)cc1
InChIInChI=1S/C32H32O2Se/c1-21(2)18-25-19-23(8-12-28(25)31(33)34)15-17-35-26-11-13-29-27(24-9-6-22(3)7-10-24)14-16-32(4,5)30(29)20-26/h6-14,19-21H,16,18H2,1-5H3,(H,33,34)
InChIKeySAVXPICBMJPUEE-UHFFFAOYSA-N
MW527.57 g/mol
LogP6.34
Rot. Bonds5

About 4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid

4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid (PubChem CID 87788698) has the molecular formula C32H32O2Se and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid
PubChem CID87788698
Molecular FormulaC32H32O2Se
Molecular Weight527.57 g/mol
Exact Mass528.16
IUPAC Name4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc([Se]C#Cc4ccc(C(=O)O)c(CC(C)C)c4)ccc32)cc1
InChIInChI=1S/C32H32O2Se/c1-21(2)18-25-19-23(8-12-28(25)31(33)34)15-17-35-26-11-13-29-27(24-9-6-22(3)7-10-24)14-16-32(4,5)30(29)20-26/h6-14,19-21H,16,18H2,1-5H3,(H,33,34)
InChIKeySAVXPICBMJPUEE-UHFFFAOYSA-N
XLogP6.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid (CID 87788698) is 4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid is Cc1ccc(C2=CCC(C)(C)c3cc([Se]C#Cc4ccc(C(=O)O)c(CC(C)C)c4)ccc32)cc1.
What is the InChIKey of 4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid?
The InChIKey is SAVXPICBMJPUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O2Se/c1-21(2)18-25-19-23(8-12-28(25)31(33)34)15-17-35-26-11-13-29-27(24-9-6-22(3)7-10-24)14-16-32(4,5)30(29)20-26/h6-14,19-21H,16,18H2,1-5H3,(H,33,34).
What are the key properties of 4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid?
4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 527.57 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 87788698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).