ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate

C30H43NO4 — CID 139706236

IUPACethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate
SMILESCCCCCC(CC(=O)Nc1cc(CCC(=O)OCC)ccc1C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C30H43NO4/c1-7-9-10-11-24(23-14-16-25(34-6)17-15-23)21-28(32)31-27-20-22(13-19-29(33)35-8-2)12-18-26(27)30(3,4)5/h12,14-18,20,24H,7-11,13,19,21H2,1-6H3,(H,31,32)
InChIKeyLIZSMMDYMCDLOT-UHFFFAOYSA-N
MW481.68 g/mol
LogP7.18
Rot. Bonds13

About ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate

ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate (PubChem CID 139706236) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate
PubChem CID139706236
Molecular FormulaC30H43NO4
Molecular Weight481.68 g/mol
Exact Mass481.32
IUPAC Nameethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate
SMILESCCCCCC(CC(=O)Nc1cc(CCC(=O)OCC)ccc1C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C30H43NO4/c1-7-9-10-11-24(23-14-16-25(34-6)17-15-23)21-28(32)31-27-20-22(13-19-29(33)35-8-2)12-18-26(27)30(3,4)5/h12,14-18,20,24H,7-11,13,19,21H2,1-6H3,(H,31,32)
InChIKeyLIZSMMDYMCDLOT-UHFFFAOYSA-N
XLogP7.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate (CID 139706236) is ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate is CCCCCC(CC(=O)Nc1cc(CCC(=O)OCC)ccc1C(C)(C)C)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate?
The InChIKey is LIZSMMDYMCDLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO4/c1-7-9-10-11-24(23-14-16-25(34-6)17-15-23)21-28(32)31-27-20-22(13-19-29(33)35-8-2)12-18-26(27)30(3,4)5/h12,14-18,20,24H,7-11,13,19,21H2,1-6H3,(H,31,32).
What are the key properties of ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate?
ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate has a molecular weight of 481.68 g/mol, XLogP of 7.18, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate is sourced from PubChem (CID 139706236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).