tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate

C21H32O7 — CID 165125375

IUPACtert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate
SMILESCCOCCOCCOCCOc1ccc(C2OC2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H32O7/c1-5-23-10-11-24-12-13-25-14-15-26-17-8-6-16(7-9-17)18-19(27-18)20(22)28-21(2,3)4/h6-9,18-19H,5,10-15H2,1-4H3
InChIKeyIXFBGJYYKLAEQL-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.92
Rot. Bonds13

About tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate

tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate (PubChem CID 165125375) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate
PubChem CID165125375
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Nametert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate
SMILESCCOCCOCCOCCOc1ccc(C2OC2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H32O7/c1-5-23-10-11-24-12-13-25-14-15-26-17-8-6-16(7-9-17)18-19(27-18)20(22)28-21(2,3)4/h6-9,18-19H,5,10-15H2,1-4H3
InChIKeyIXFBGJYYKLAEQL-UHFFFAOYSA-N
XLogP2.92
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate
CID 174272319
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate
CID 11277925
tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 165125455
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
2-bromo-N-[4-(2-ethoxyethoxy)phenyl]-2-methylpropanamide
CID 100691237
N-[4-(2-(113C)ethoxyethoxy)phenyl]acetamide
CID 54301804
ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate
CID 11473302
4-(2-ethoxyethoxy)-N-(furan-2-ylmethyl)aniline
CID 54801101
(2R)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 150928139
2-[2-[4-[2-[4-(2-ethoxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethanol
CID 176854878
2-[4-(2-ethoxyethoxy)anilino]-N-methylacetamide
CID 54825412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate (CID 165125375) is tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate is CCOCCOCCOCCOc1ccc(C2OC2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate?
The InChIKey is IXFBGJYYKLAEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O7/c1-5-23-10-11-24-12-13-25-14-15-26-17-8-6-16(7-9-17)18-19(27-18)20(22)28-21(2,3)4/h6-9,18-19H,5,10-15H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate?
tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate has a molecular weight of 396.48 g/mol, XLogP of 2.92, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate is sourced from PubChem (CID 165125375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).