(E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide

C22H25NO3 — CID 129012661

IUPAC(E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide
SMILESCCC(C)(O)NC(=O)CCC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H25NO3/c1-3-22(2,26)23-21(25)16-15-20(24)14-11-17-9-12-19(13-10-17)18-7-5-4-6-8-18/h4-14,26H,3,15-16H2,1-2H3,(H,23,25)/b14-11+
InChIKeyRZRHARVGIPEBIQ-SDNWHVSQSA-N
MW351.45 g/mol
LogP3.95
Rot. Bonds8

About (E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide

(E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide (PubChem CID 129012661) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide
PubChem CID129012661
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide
SMILESCCC(C)(O)NC(=O)CCC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H25NO3/c1-3-22(2,26)23-21(25)16-15-20(24)14-11-17-9-12-19(13-10-17)18-7-5-4-6-8-18/h4-14,26H,3,15-16H2,1-2H3,(H,23,25)/b14-11+
InChIKeyRZRHARVGIPEBIQ-SDNWHVSQSA-N
XLogP3.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide?
The IUPAC name of (E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide (CID 129012661) is (E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide.
What is the SMILES notation for (E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide?
The canonical SMILES for (E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide is CCC(C)(O)NC(=O)CCC(=O)/C=C/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide?
The InChIKey is RZRHARVGIPEBIQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-22(2,26)23-21(25)16-15-20(24)14-11-17-9-12-19(13-10-17)18-7-5-4-6-8-18/h4-14,26H,3,15-16H2,1-2H3,(H,23,25)/b14-11+.
What are the key properties of (E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide?
(E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide has a molecular weight of 351.45 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxybutan-2-yl)-4-oxo-6-(4-phenylphenyl)hex-5-enamide is sourced from PubChem (CID 129012661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).