(E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide

C22H25NO2 — CID 46090240

IUPAC(E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide
SMILESCC(C)(C)c1ccc2c(c1)CC(CNC(=O)/C=C/c1ccccc1)O2
InChIInChI=1S/C22H25NO2/c1-22(2,3)18-10-11-20-17(13-18)14-19(25-20)15-23-21(24)12-9-16-7-5-4-6-8-16/h4-13,19H,14-15H2,1-3H3,(H,23,24)/b12-9+
InChIKeyRDFNCRHRLMPTNA-FMIVXFBMSA-N
MW335.45 g/mol
LogP4.12
Rot. Bonds4

About (E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide

(E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide (PubChem CID 46090240) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide
PubChem CID46090240
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide
SMILESCC(C)(C)c1ccc2c(c1)CC(CNC(=O)/C=C/c1ccccc1)O2
InChIInChI=1S/C22H25NO2/c1-22(2,3)18-10-11-20-17(13-18)14-19(25-20)15-23-21(24)12-9-16-7-5-4-6-8-16/h4-13,19H,14-15H2,1-3H3,(H,23,24)/b12-9+
InChIKeyRDFNCRHRLMPTNA-FMIVXFBMSA-N
XLogP4.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide (CID 46090240) is (E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide is CC(C)(C)c1ccc2c(c1)CC(CNC(=O)/C=C/c1ccccc1)O2.
What is the InChIKey of (E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide?
The InChIKey is RDFNCRHRLMPTNA-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H25NO2/c1-22(2,3)18-10-11-20-17(13-18)14-19(25-20)15-23-21(24)12-9-16-7-5-4-6-8-16/h4-13,19H,14-15H2,1-3H3,(H,23,24)/b12-9+.
What are the key properties of (E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide?
(E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide has a molecular weight of 335.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 46090240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).