methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate

C29H41NO6 — CID 139784333

IUPACmethyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)OC)ccc1C(C)(C)C)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C29H41NO6/c1-9-10-11-12-19(21-14-16-24(33-5)27(35-7)26(21)34-6)18-25(31)30-23-17-20(28(32)36-8)13-15-22(23)29(2,3)4/h13-17,19H,9-12,18H2,1-8H3,(H,30,31)
InChIKeyGWYRDYINCJRVOJ-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.49
Rot. Bonds12

About methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate

methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate (PubChem CID 139784333) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
PubChem CID139784333
Molecular FormulaC29H41NO6
Molecular Weight499.65 g/mol
Exact Mass499.29
IUPAC Namemethyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)OC)ccc1C(C)(C)C)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C29H41NO6/c1-9-10-11-12-19(21-14-16-24(33-5)27(35-7)26(21)34-6)18-25(31)30-23-17-20(28(32)36-8)13-15-22(23)29(2,3)4/h13-17,19H,9-12,18H2,1-8H3,(H,30,31)
InChIKeyGWYRDYINCJRVOJ-UHFFFAOYSA-N
XLogP6.49
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate?
The IUPAC name of methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate (CID 139784333) is methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate.
What is the SMILES notation for methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate?
The canonical SMILES for methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate is CCCCCC(CC(=O)Nc1cc(C(=O)OC)ccc1C(C)(C)C)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate?
The InChIKey is GWYRDYINCJRVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6/c1-9-10-11-12-19(21-14-16-24(33-5)27(35-7)26(21)34-6)18-25(31)30-23-17-20(28(32)36-8)13-15-22(23)29(2,3)4/h13-17,19H,9-12,18H2,1-8H3,(H,30,31).
What are the key properties of methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate?
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate has a molecular weight of 499.65 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate is sourced from PubChem (CID 139784333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).