(E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide

C21H21NO3 — CID 56835085

IUPAC(E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)16-7-4-14(5-8-16)6-11-19(23)22-17-9-10-18-15(12-17)13-25-20(18)24/h4-12H,13H2,1-3H3,(H,22,23)/b11-6+
InChIKeyKPKBGWNBRILMFR-IZZDOVSWSA-N
MW335.40 g/mol
LogP4.31
Rot. Bonds3

About (E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide (PubChem CID 56835085) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide
PubChem CID56835085
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)16-7-4-14(5-8-16)6-11-19(23)22-17-9-10-18-15(12-17)13-25-20(18)24/h4-12H,13H2,1-3H3,(H,22,23)/b11-6+
InChIKeyKPKBGWNBRILMFR-IZZDOVSWSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.31
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-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide (CID 56835085) is (E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)COC3=O)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide?
The InChIKey is KPKBGWNBRILMFR-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2,3)16-7-4-14(5-8-16)6-11-19(23)22-17-9-10-18-15(12-17)13-25-20(18)24/h4-12H,13H2,1-3H3,(H,22,23)/b11-6+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide has a molecular weight of 335.40 g/mol, XLogP of 4.31, 3 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-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide is sourced from PubChem (CID 56835085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).