ethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate

C24H31NO5 — CID 71458281

IUPACethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(NC(=O)COc2ccccc2C(C)CC)cc1
InChIInChI=1S/C24H31NO5/c1-4-18(3)21-9-6-7-10-22(21)30-17-23(26)25-19-12-14-20(15-13-19)29-16-8-11-24(27)28-5-2/h6-7,9-10,12-15,18H,4-5,8,11,16-17H2,1-3H3,(H,25,26)
InChIKeyVNJQSYIADWFSBQ-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.94
Rot. Bonds12

About ethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate

ethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate (PubChem CID 71458281) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate
PubChem CID71458281
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Nameethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(NC(=O)COc2ccccc2C(C)CC)cc1
InChIInChI=1S/C24H31NO5/c1-4-18(3)21-9-6-7-10-22(21)30-17-23(26)25-19-12-14-20(15-13-19)29-16-8-11-24(27)28-5-2/h6-7,9-10,12-15,18H,4-5,8,11,16-17H2,1-3H3,(H,25,26)
InChIKeyVNJQSYIADWFSBQ-UHFFFAOYSA-N
XLogP4.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate (CID 71458281) is ethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(NC(=O)COc2ccccc2C(C)CC)cc1.
What is the InChIKey of ethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate?
The InChIKey is VNJQSYIADWFSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-4-18(3)21-9-6-7-10-22(21)30-17-23(26)25-19-12-14-20(15-13-19)29-16-8-11-24(27)28-5-2/h6-7,9-10,12-15,18H,4-5,8,11,16-17H2,1-3H3,(H,25,26).
What are the key properties of ethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate?
ethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate has a molecular weight of 413.51 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-(2-butan-2-ylphenoxy)acetyl]amino]phenoxy]butanoate is sourced from PubChem (CID 71458281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).