methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate

C31H30F2O3Se — CID 86599534

About methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate

methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate (PubChem CID 86599534) has the molecular formula C31H30F2O3Se and a molecular weight of 567.53 g/mol. Its IUPAC name is methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate
• PubChem CID: 86599534
• Molecular Formula: C31H30F2O3Se
• Molecular Weight: 567.53 g/mol
• Exact Mass: 568.13
• IUPAC Name: methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate
• SMILES: COC(=O)c1ccc(C#C[Se]c2cc(OCc3ccc(F)cc3F)c3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C31H30F2O3Se/c1-30(2)13-14-31(3,4)28-25(30)17-24(18-27(28)36-19-22-10-11-23(32)16-26(22)33)37-15-12-20-6-8-21(9-7-20)29(34)35-5/h6-11,16-18H,13-14,19H2,1-5H3
• InChIKey: XXVVBFWPTFRQSN-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.53
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate?

The IUPAC name of methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate (CID 86599534) is methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate.

What is the SMILES notation for methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate?

The canonical SMILES for methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate is COC(=O)c1ccc(C#C[Se]c2cc(OCc3ccc(F)cc3F)c3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate?

The InChIKey is XXVVBFWPTFRQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2O3Se/c1-30(2)13-14-31(3,4)28-25(30)17-24(18-27(28)36-19-22-10-11-23(32)16-26(22)33)37-15-12-20-6-8-21(9-7-20)29(34)35-5/h6-11,16-18H,13-14,19H2,1-5H3.

What are the key properties of methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate?

methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate has a molecular weight of 567.53 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate is sourced from PubChem (CID 86599534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).