(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide

C26H26N2O3 — CID 11750331

IUPAC(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)c2cccnc2)cc1
InChIInChI=1S/C26H26N2O3/c1-26(2,3)20-8-6-18(7-9-20)22(19-5-4-12-27-17-19)16-25(29)28-21-10-11-23-24(15-21)31-14-13-30-23/h4-12,15-17H,13-14H2,1-3H3,(H,28,29)/b22-16-
InChIKeyVGHIZBDGRLEHKV-JWGURIENSA-N
MW414.51 g/mol
LogP5.22
Rot. Bonds4

About (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide

(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide (PubChem CID 11750331) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide
PubChem CID11750331
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)c2cccnc2)cc1
InChIInChI=1S/C26H26N2O3/c1-26(2,3)20-8-6-18(7-9-20)22(19-5-4-12-27-17-19)16-25(29)28-21-10-11-23-24(15-21)31-14-13-30-23/h4-12,15-17H,13-14H2,1-3H3,(H,28,29)/b22-16-
InChIKeyVGHIZBDGRLEHKV-JWGURIENSA-N
XLogP5.22
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide (CID 11750331) is (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide is CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)c2cccnc2)cc1.
What is the InChIKey of (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide?
The InChIKey is VGHIZBDGRLEHKV-JWGURIENSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-26(2,3)20-8-6-18(7-9-20)22(19-5-4-12-27-17-19)16-25(29)28-21-10-11-23-24(15-21)31-14-13-30-23/h4-12,15-17H,13-14H2,1-3H3,(H,28,29)/b22-16-.
What are the key properties of (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide?
(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide has a molecular weight of 414.51 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 11750331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).