3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide

C34H53NO4Si — CID 139706274

IUPAC3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCCO[Si](C)(C)C(C)(C)C)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C34H53NO4Si/c1-10-11-12-16-26(27-17-13-18-30-32(27)38-24-37-30)23-31(36)35-29-22-25(19-20-28(29)33(2,3)4)15-14-21-39-40(8,9)34(5,6)7/h13,17-20,22,26H,10-12,14-16,21,23-24H2,1-9H3,(H,35,36)
InChIKeyGSDMCYBRFOWQMX-UHFFFAOYSA-N
MW567.89 g/mol
LogP9.36
Rot. Bonds13

About 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide

3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide (PubChem CID 139706274) has the molecular formula C34H53NO4Si and a molecular weight of 567.89 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide
PubChem CID139706274
Molecular FormulaC34H53NO4Si
Molecular Weight567.89 g/mol
Exact Mass567.37
IUPAC Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CCCO[Si](C)(C)C(C)(C)C)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C34H53NO4Si/c1-10-11-12-16-26(27-17-13-18-30-32(27)38-24-37-30)23-31(36)35-29-22-25(19-20-28(29)33(2,3)4)15-14-21-39-40(8,9)34(5,6)7/h13,17-20,22,26H,10-12,14-16,21,23-24H2,1-9H3,(H,35,36)
InChIKeyGSDMCYBRFOWQMX-UHFFFAOYSA-N
XLogP9.36
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.89
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide (CID 139706274) is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide is CCCCCC(CC(=O)Nc1cc(CCCO[Si](C)(C)C(C)(C)C)ccc1C(C)(C)C)c1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide?
The InChIKey is GSDMCYBRFOWQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53NO4Si/c1-10-11-12-16-26(27-17-13-18-30-32(27)38-24-37-30)23-31(36)35-29-22-25(19-20-28(29)33(2,3)4)15-14-21-39-40(8,9)34(5,6)7/h13,17-20,22,26H,10-12,14-16,21,23-24H2,1-9H3,(H,35,36).
What are the key properties of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide?
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide has a molecular weight of 567.89 g/mol, XLogP of 9.36, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide is sourced from PubChem (CID 139706274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).