ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate

C23H37NO4 — CID 170896043

IUPACethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate
SMILESCCOC(=O)CCCCCCCCCCOc1ccc(C(=O)CN(C)C)cc1
InChIInChI=1S/C23H37NO4/c1-4-27-23(26)13-11-9-7-5-6-8-10-12-18-28-21-16-14-20(15-17-21)22(25)19-24(2)3/h14-17H,4-13,18-19H2,1-3H3
InChIKeyKARNQNMIDDYAPJ-UHFFFAOYSA-N
MW391.55 g/mol
LogP4.88
Rot. Bonds16

About ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate

ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate (PubChem CID 170896043) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate.

Molecular Properties

Compound Nameethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate
PubChem CID170896043
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Nameethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate
SMILESCCOC(=O)CCCCCCCCCCOc1ccc(C(=O)CN(C)C)cc1
InChIInChI=1S/C23H37NO4/c1-4-27-23(26)13-11-9-7-5-6-8-10-12-18-28-21-16-14-20(15-17-21)22(25)19-24(2)3/h14-17H,4-13,18-19H2,1-3H3
InChIKeyKARNQNMIDDYAPJ-UHFFFAOYSA-N
XLogP4.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 54.88
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

ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate
CID 24727573

Frequently Asked Questions

What is the IUPAC name of ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate?
The IUPAC name of ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate (CID 170896043) is ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate.
What is the SMILES notation for ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate?
The canonical SMILES for ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate is CCOC(=O)CCCCCCCCCCOc1ccc(C(=O)CN(C)C)cc1.
What is the InChIKey of ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate?
The InChIKey is KARNQNMIDDYAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-4-27-23(26)13-11-9-7-5-6-8-10-12-18-28-21-16-14-20(15-17-21)22(25)19-24(2)3/h14-17H,4-13,18-19H2,1-3H3.
What are the key properties of ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate?
ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate has a molecular weight of 391.55 g/mol, XLogP of 4.88, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate is sourced from PubChem (CID 170896043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).