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

C31H31ClO3Se — CID 86599538

IUPACmethyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#C[Se]c2cc(OCc3ccc(Cl)cc3)c3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C31H31ClO3Se/c1-30(2)15-16-31(3,4)28-26(30)18-25(19-27(28)35-20-22-8-12-24(32)13-9-22)36-17-14-21-6-10-23(11-7-21)29(33)34-5/h6-13,18-19H,15-16,20H2,1-5H3
InChIKeyBKQBPRHAKNOTTN-UHFFFAOYSA-N
MW566.00 g/mol
LogP6.39
Rot. Bonds5

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

methyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate (PubChem CID 86599538) has the molecular formula C31H31ClO3Se and a molecular weight of 566.00 g/mol. Its IUPAC name is methyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate
PubChem CID86599538
Molecular FormulaC31H31ClO3Se
Molecular Weight566.00 g/mol
Exact Mass566.11
IUPAC Namemethyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#C[Se]c2cc(OCc3ccc(Cl)cc3)c3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C31H31ClO3Se/c1-30(2)15-16-31(3,4)28-26(30)18-25(19-27(28)35-20-22-8-12-24(32)13-9-22)36-17-14-21-6-10-23(11-7-21)29(33)34-5/h6-13,18-19H,15-16,20H2,1-5H3
InChIKeyBKQBPRHAKNOTTN-UHFFFAOYSA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.00
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate
CID 86599534
methyl 6-[4-[(4-fluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]naphthalene-2-carboxylate
CID 69292514
ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate
CID 15411447
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184
methyl 4-[(4-chloro-2-methylphenoxy)methyl]benzoate
CID 28825626
methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate
CID 142993908
N-ethyl-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]-N-methylbenzamide
CID 69291416
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
methyl 4-[(4-amino-2-fluorophenoxy)methyl]benzoate
CID 43259245
6-[(4-chlorophenyl)methoxy]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 141000856

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate (CID 86599538) is methyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate is COC(=O)c1ccc(C#C[Se]c2cc(OCc3ccc(Cl)cc3)c3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of methyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate?
The InChIKey is BKQBPRHAKNOTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClO3Se/c1-30(2)15-16-31(3,4)28-26(30)18-25(19-27(28)35-20-22-8-12-24(32)13-9-22)36-17-14-21-6-10-23(11-7-21)29(33)34-5/h6-13,18-19H,15-16,20H2,1-5H3.
What are the key properties of methyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate?
methyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate has a molecular weight of 566.00 g/mol, XLogP of 6.39, 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-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate is sourced from PubChem (CID 86599538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).