2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate

C36H36O7 — CID 158535628

IUPAC2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate
SMILESCOCCOC(=O)c1cc(C#Cc2cccc(OC(=O)C(C)(C)C)c2)cc(C#Cc2cccc(OC(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C36H36O7/c1-35(2,3)33(38)42-30-12-8-10-25(23-30)14-16-27-20-28(22-29(21-27)32(37)41-19-18-40-7)17-15-26-11-9-13-31(24-26)43-34(39)36(4,5)6/h8-13,20-24H,18-19H2,1-7H3
InChIKeyOBUBKSSLTJJQAY-UHFFFAOYSA-N
MW580.68 g/mol
LogP6.19
Rot. Bonds6

About 2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate

2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate (PubChem CID 158535628) has the molecular formula C36H36O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is 2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate
PubChem CID158535628
Molecular FormulaC36H36O7
Molecular Weight580.68 g/mol
Exact Mass580.25
IUPAC Name2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate
SMILESCOCCOC(=O)c1cc(C#Cc2cccc(OC(=O)C(C)(C)C)c2)cc(C#Cc2cccc(OC(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C36H36O7/c1-35(2,3)33(38)42-30-12-8-10-25(23-30)14-16-27-20-28(22-29(21-27)32(37)41-19-18-40-7)17-15-26-11-9-13-31(24-26)43-34(39)36(4,5)6/h8-13,20-24H,18-19H2,1-7H3
InChIKeyOBUBKSSLTJJQAY-UHFFFAOYSA-N
XLogP6.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
CID 102463340
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[4-(dimethylamino)-6-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-2-pyridinyl]ethynyl]benzoate
CID 101344199
[3-[1,1-bis[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate
CID 129137282
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
2-methoxyethyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17170795
2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17170803
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
azane;2-methoxyethyl benzoate
CID 174560204
hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate
CID 102247047
[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate
CID 17170897

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate?
The IUPAC name of 2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate (CID 158535628) is 2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate.
What is the SMILES notation for 2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate?
The canonical SMILES for 2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate is COCCOC(=O)c1cc(C#Cc2cccc(OC(=O)C(C)(C)C)c2)cc(C#Cc2cccc(OC(=O)C(C)(C)C)c2)c1.
What is the InChIKey of 2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate?
The InChIKey is OBUBKSSLTJJQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O7/c1-35(2,3)33(38)42-30-12-8-10-25(23-30)14-16-27-20-28(22-29(21-27)32(37)41-19-18-40-7)17-15-26-11-9-13-31(24-26)43-34(39)36(4,5)6/h8-13,20-24H,18-19H2,1-7H3.
What are the key properties of 2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate?
2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate has a molecular weight of 580.68 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate is sourced from PubChem (CID 158535628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).