(E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide

C25H31NO3 — CID 10309581

IUPAC(E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide
SMILESCC(C)C/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31NO3/c1-17(2)14-19(18-6-8-20(9-7-18)25(3,4)5)15-24(27)26-21-10-11-22-23(16-21)29-13-12-28-22/h6-11,15-17H,12-14H2,1-5H3,(H,26,27)/b19-15+
InChIKeySHGJSGCAJRTIIG-XDJHFCHBSA-N
MW393.53 g/mol
LogP5.82
Rot. Bonds5

About (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide

(E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide (PubChem CID 10309581) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide
PubChem CID10309581
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide
SMILESCC(C)C/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31NO3/c1-17(2)14-19(18-6-8-20(9-7-18)25(3,4)5)15-24(27)26-21-10-11-22-23(16-21)29-13-12-28-22/h6-11,15-17H,12-14H2,1-5H3,(H,26,27)/b19-15+
InChIKeySHGJSGCAJRTIIG-XDJHFCHBSA-N
XLogP5.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide (CID 10309581) is (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide is CC(C)C/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide?
The InChIKey is SHGJSGCAJRTIIG-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H31NO3/c1-17(2)14-19(18-6-8-20(9-7-18)25(3,4)5)15-24(27)26-21-10-11-22-23(16-21)29-13-12-28-22/h6-11,15-17H,12-14H2,1-5H3,(H,26,27)/b19-15+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide has a molecular weight of 393.53 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhex-2-enamide is sourced from PubChem (CID 10309581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).