2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate

C25H43NO7 — CID 59839504

IUPAC2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate
SMILESCCCCOCCOCCOCCOCCOC(=O)CCCCOc1ccc(N(C)C)cc1
InChIInChI=1S/C25H43NO7/c1-4-5-13-28-15-16-29-17-18-30-19-20-31-21-22-33-25(27)8-6-7-14-32-24-11-9-23(10-12-24)26(2)3/h9-12H,4-8,13-22H2,1-3H3
InChIKeyFRRGYDIEYILVAJ-UHFFFAOYSA-N
MW469.62 g/mol
LogP3.71
Rot. Bonds22

About 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate

2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate (PubChem CID 59839504) has the molecular formula C25H43NO7 and a molecular weight of 469.62 g/mol. Its IUPAC name is 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate.

Molecular Properties

Compound Name2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate
PubChem CID59839504
Molecular FormulaC25H43NO7
Molecular Weight469.62 g/mol
Exact Mass469.30
IUPAC Name2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate
SMILESCCCCOCCOCCOCCOCCOC(=O)CCCCOc1ccc(N(C)C)cc1
InChIInChI=1S/C25H43NO7/c1-4-5-13-28-15-16-29-17-18-30-19-20-31-21-22-33-25(27)8-6-7-14-32-24-11-9-23(10-12-24)26(2)3/h9-12H,4-8,13-22H2,1-3H3
InChIKeyFRRGYDIEYILVAJ-UHFFFAOYSA-N
XLogP3.71
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate
CID 59839532
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
2-[4-(dimethylamino)phenyl]ethyl dodecanoate
CID 54169047
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
4-hexoxy-N,N-dimethylaniline
CID 19782341
2-dodecoxyethyl octadecanoate
CID 23042460
2-(2-butoxyethoxy)ethyl octadecanoate
CID 3022830
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate?
The IUPAC name of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate (CID 59839504) is 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate.
What is the SMILES notation for 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate?
The canonical SMILES for 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate is CCCCOCCOCCOCCOCCOC(=O)CCCCOc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate?
The InChIKey is FRRGYDIEYILVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO7/c1-4-5-13-28-15-16-29-17-18-30-19-20-31-21-22-33-25(27)8-6-7-14-32-24-11-9-23(10-12-24)26(2)3/h9-12H,4-8,13-22H2,1-3H3.
What are the key properties of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate?
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate has a molecular weight of 469.62 g/mol, XLogP of 3.71, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate is sourced from PubChem (CID 59839504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).