ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate

C18H27NO4 — CID 23471007

IUPACethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate
SMILESCCCCC(Oc1ccc(CCNC(C)=O)cc1)C(=O)OCC
InChIInChI=1S/C18H27NO4/c1-4-6-7-17(18(21)22-5-2)23-16-10-8-15(9-11-16)12-13-19-14(3)20/h8-11,17H,4-7,12-13H2,1-3H3,(H,19,20)
InChIKeyMDWNDNFZBLYYDZ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.87
Rot. Bonds10

About ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate

ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate (PubChem CID 23471007) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate
PubChem CID23471007
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nameethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate
SMILESCCCCC(Oc1ccc(CCNC(C)=O)cc1)C(=O)OCC
InChIInChI=1S/C18H27NO4/c1-4-6-7-17(18(21)22-5-2)23-16-10-8-15(9-11-16)12-13-19-14(3)20/h8-11,17H,4-7,12-13H2,1-3H3,(H,19,20)
InChIKeyMDWNDNFZBLYYDZ-UHFFFAOYSA-N
XLogP2.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-butyl-2-[4-(3-hydroxybutyl)phenoxy]propanamide
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methyl (2R)-2-(4-acetamidophenoxy)tetradecanoate
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ethyl 2-(3,5-difluorophenoxy)hexanoate
CID 134817597
2-(4-methoxyphenyl)ethanamine;N-[2-(4-methoxyphenyl)ethyl]acetamide
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N-[2-(4-methylphenyl)ethyl]acetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate?
The IUPAC name of ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate (CID 23471007) is ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate.
What is the SMILES notation for ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate?
The canonical SMILES for ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate is CCCCC(Oc1ccc(CCNC(C)=O)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate?
The InChIKey is MDWNDNFZBLYYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-6-7-17(18(21)22-5-2)23-16-10-8-15(9-11-16)12-13-19-14(3)20/h8-11,17H,4-7,12-13H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate?
ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate has a molecular weight of 321.42 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate is sourced from PubChem (CID 23471007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).