(E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid

C31H32O2Se — CID 10346430

About (E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid (PubChem CID 10346430) has the molecular formula C31H32O2Se and a molecular weight of 515.56 g/mol. Its IUPAC name is (E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid
• PubChem CID: 10346430
• Molecular Formula: C31H32O2Se
• Molecular Weight: 515.56 g/mol
• Exact Mass: 516.16
• IUPAC Name: (E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid
• SMILES: CC(C)(C)c1ccc(C2=CCC(C)(C)c3cc([Se]c4ccc(/C=C/C(=O)O)cc4)ccc32)cc1
• InChI: InChI=1S/C31H32O2Se/c1-30(2,3)23-11-9-22(10-12-23)26-18-19-31(4,5)28-20-25(15-16-27(26)28)34-24-13-6-21(7-14-24)8-17-29(32)33/h6-18,20H,19H2,1-5H3,(H,32,33)/b17-8+
• InChIKey: LADWZLJSZOKPIN-CAOOACKPSA-N
• XLogP: 5.85
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid (CID 10346430) is (E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid is CC(C)(C)c1ccc(C2=CCC(C)(C)c3cc([Se]c4ccc(/C=C/C(=O)O)cc4)ccc32)cc1.

What is the InChIKey of (E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid?

The InChIKey is LADWZLJSZOKPIN-CAOOACKPSA-N. The full InChI is InChI=1S/C31H32O2Se/c1-30(2,3)23-11-9-22(10-12-23)26-18-19-31(4,5)28-20-25(15-16-27(26)28)34-24-13-6-21(7-14-24)8-17-29(32)33/h6-18,20H,19H2,1-5H3,(H,32,33)/b17-8+.

What are the key properties of (E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid has a molecular weight of 515.56 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10346430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).