ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate

C26H43NO4 — CID 21163354

IUPACethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NCCCCCCCCCCCCCCCC(=O)OC)cc1
InChIInChI=1S/C26H43NO4/c1-3-31-26(29)23-18-20-24(21-19-23)27-22-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25(28)30-2/h18-21,27H,3-17,22H2,1-2H3
InChIKeyZLKJZYQEWPNPGX-UHFFFAOYSA-N
MW433.63 g/mol
LogP6.91
Rot. Bonds19

About ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate

ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate (PubChem CID 21163354) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
PubChem CID21163354
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Nameethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NCCCCCCCCCCCCCCCC(=O)OC)cc1
InChIInChI=1S/C26H43NO4/c1-3-31-26(29)23-18-20-24(21-19-23)27-22-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25(28)30-2/h18-21,27H,3-17,22H2,1-2H3
InChIKeyZLKJZYQEWPNPGX-UHFFFAOYSA-N
XLogP6.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.63
LogP ≤ 56.91
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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Related Compounds

sodium;hydride;4-[(6-methoxy-6-oxohexyl)amino]benzoic acid
CID 173439901
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate
CID 21163359
ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate
CID 56984588
propyl 4-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316616
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 70600311
ethyl 6-(4-formylanilino)hexanoate
CID 22448233
ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
ethyl 4-(4-thiophen-2-ylbutylamino)benzoate
CID 13079679
(1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate
CID 21163306
ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate
CID 21163264

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate?
The IUPAC name of ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate (CID 21163354) is ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate is CCOC(=O)c1ccc(NCCCCCCCCCCCCCCCC(=O)OC)cc1.
What is the InChIKey of ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate?
The InChIKey is ZLKJZYQEWPNPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO4/c1-3-31-26(29)23-18-20-24(21-19-23)27-22-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25(28)30-2/h18-21,27H,3-17,22H2,1-2H3.
What are the key properties of ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate?
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate has a molecular weight of 433.63 g/mol, XLogP of 6.91, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate is sourced from PubChem (CID 21163354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).