(E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide

C28H21NO6 — CID 98394917

IUPAC(E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
SMILESCC(=O)c1ccc(NC(=O)C(=O)[C@H](C(=O)/C=C/c2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C28H21NO6/c1-17(30)19-12-14-20(15-13-19)29-27(33)25(32)24(23(31)16-11-18-7-3-2-4-8-18)26-21-9-5-6-10-22(21)28(34)35-26/h2-16,24,26H,1H3,(H,29,33)/b16-11+/t24-,26-/m0/s1
InChIKeyQCORVSOHHMRPAJ-GOZBKBCESA-N
MW467.48 g/mol
LogP4.21
Rot. Bonds8

About (E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide

(E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide (PubChem CID 98394917) has the molecular formula C28H21NO6 and a molecular weight of 467.48 g/mol. Its IUPAC name is (E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide.

Molecular Properties

Compound Name(E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
PubChem CID98394917
Molecular FormulaC28H21NO6
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC Name(E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
SMILESCC(=O)c1ccc(NC(=O)C(=O)[C@H](C(=O)/C=C/c2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C28H21NO6/c1-17(30)19-12-14-20(15-13-19)29-27(33)25(32)24(23(31)16-11-18-7-3-2-4-8-18)26-21-9-5-6-10-22(21)28(34)35-26/h2-16,24,26H,1H3,(H,29,33)/b16-11+/t24-,26-/m0/s1
InChIKeyQCORVSOHHMRPAJ-GOZBKBCESA-N
XLogP4.21
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide?
The IUPAC name of (E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide (CID 98394917) is (E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide.
What is the SMILES notation for (E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide?
The canonical SMILES for (E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide is CC(=O)c1ccc(NC(=O)C(=O)[C@H](C(=O)/C=C/c2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1.
What is the InChIKey of (E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide?
The InChIKey is QCORVSOHHMRPAJ-GOZBKBCESA-N. The full InChI is InChI=1S/C28H21NO6/c1-17(30)19-12-14-20(15-13-19)29-27(33)25(32)24(23(31)16-11-18-7-3-2-4-8-18)26-21-9-5-6-10-22(21)28(34)35-26/h2-16,24,26H,1H3,(H,29,33)/b16-11+/t24-,26-/m0/s1.
What are the key properties of (E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide?
(E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide has a molecular weight of 467.48 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide is sourced from PubChem (CID 98394917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).