2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate

C26H35NO4 — CID 71067374

IUPAC2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESCC(C)(C)C(C)(C(=O)OCCOCCOc1ccc2cc(C#N)ccc2c1)C(C)(C)C
InChIInChI=1S/C26H35NO4/c1-24(2,3)26(7,25(4,5)6)23(28)31-15-13-29-12-14-30-22-11-10-20-16-19(18-27)8-9-21(20)17-22/h8-11,16-17H,12-15H2,1-7H3
InChIKeyPEJUSKBHSVHUOR-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.75
Rot. Bonds8

About 2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate

2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate (PubChem CID 71067374) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
PubChem CID71067374
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESCC(C)(C)C(C)(C(=O)OCCOCCOc1ccc2cc(C#N)ccc2c1)C(C)(C)C
InChIInChI=1S/C26H35NO4/c1-24(2,3)26(7,25(4,5)6)23(28)31-15-13-29-12-14-30-22-11-10-20-16-19(18-27)8-9-21(20)17-22/h8-11,16-17H,12-15H2,1-7H3
InChIKeyPEJUSKBHSVHUOR-UHFFFAOYSA-N
XLogP5.75
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-aminobutoxy)naphthalene-2-carbonitrile
CID 71373025
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102215087
2-(2-naphthalen-2-yloxyethoxy)ethyl 4,4-dimethylpentanoate
CID 148869293
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzonitrile
CID 10572027
2-(2-methoxyethoxy)ethyl 6-[2-[6-[2-(2-methoxyethoxy)ethoxycarbonyl]naphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 143968517
6-(2-methylpropoxy)naphthalene-2-carbonitrile
CID 121256525
2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 89449619
4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid
CID 102029205
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate?
The IUPAC name of 2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate (CID 71067374) is 2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for 2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate?
The canonical SMILES for 2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate is CC(C)(C)C(C)(C(=O)OCCOCCOc1ccc2cc(C#N)ccc2c1)C(C)(C)C.
What is the InChIKey of 2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate?
The InChIKey is PEJUSKBHSVHUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-24(2,3)26(7,25(4,5)6)23(28)31-15-13-29-12-14-30-22-11-10-20-16-19(18-27)8-9-21(20)17-22/h8-11,16-17H,12-15H2,1-7H3.
What are the key properties of 2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate?
2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate has a molecular weight of 425.57 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-cyanonaphthalen-2-yl)oxyethoxy]ethyl 2-tert-butyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 71067374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).