N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide

C19H20N2O3 — CID 57250308

IUPACN-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C19H20N2O3/c1-12(22)15(11-20)18(23)21-17-10-9-16(24-17)13-5-7-14(8-6-13)19(2,3)4/h5-10,15H,1-4H3,(H,21,23)
InChIKeyQLOSFBOKNGBKCS-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.91
Rot. Bonds4

About N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide

N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide (PubChem CID 57250308) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide.

Molecular Properties

Compound NameN-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide
PubChem CID57250308
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC NameN-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C19H20N2O3/c1-12(22)15(11-20)18(23)21-17-10-9-16(24-17)13-5-7-14(8-6-13)19(2,3)4/h5-10,15H,1-4H3,(H,21,23)
InChIKeyQLOSFBOKNGBKCS-UHFFFAOYSA-N
XLogP3.91
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide?
The IUPAC name of N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide (CID 57250308) is N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide.
What is the SMILES notation for N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide?
The canonical SMILES for N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide is CC(=O)C(C#N)C(=O)Nc1ccc(-c2ccc(C(C)(C)C)cc2)o1.
What is the InChIKey of N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide?
The InChIKey is QLOSFBOKNGBKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12(22)15(11-20)18(23)21-17-10-9-16(24-17)13-5-7-14(8-6-13)19(2,3)4/h5-10,15H,1-4H3,(H,21,23).
What are the key properties of N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide?
N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide has a molecular weight of 324.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide is sourced from PubChem (CID 57250308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).