(3E)-2-benzyl-3-phenacylideneisoindol-1-one

C23H17NO2 — CID 13436366

IUPAC(3E)-2-benzyl-3-phenacylideneisoindol-1-one
SMILESO=C(/C=C1\c2ccccc2C(=O)N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H17NO2/c25-22(18-11-5-2-6-12-18)15-21-19-13-7-8-14-20(19)23(26)24(21)16-17-9-3-1-4-10-17/h1-15H,16H2/b21-15+
InChIKeyMOACKPMRXVAZSB-RCCKNPSSSA-N
MW339.39 g/mol
LogP4.57
Rot. Bonds4

About (3E)-2-benzyl-3-phenacylideneisoindol-1-one

(3E)-2-benzyl-3-phenacylideneisoindol-1-one (PubChem CID 13436366) has the molecular formula C23H17NO2 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3E)-2-benzyl-3-phenacylideneisoindol-1-one.

Molecular Properties

Compound Name(3E)-2-benzyl-3-phenacylideneisoindol-1-one
PubChem CID13436366
Molecular FormulaC23H17NO2
Molecular Weight339.39 g/mol
Exact Mass339.13
IUPAC Name(3E)-2-benzyl-3-phenacylideneisoindol-1-one
SMILESO=C(/C=C1\c2ccccc2C(=O)N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H17NO2/c25-22(18-11-5-2-6-12-18)15-21-19-13-7-8-14-20(19)23(26)24(21)16-17-9-3-1-4-10-17/h1-15H,16H2/b21-15+
InChIKeyMOACKPMRXVAZSB-RCCKNPSSSA-N
XLogP4.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
(3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one
CID 11832707
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylbenzamide
CID 2995396
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
(2Z)-2-(1-benzyl-2-pyridinylidene)-1-phenylethanone
CID 135051409
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2682381
N-(4-chlorophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 8762375
2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
CID 137320896
2-(1-benzyl-2-oxoindol-3-ylidene)acetamide
CID 76656051
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763

Frequently Asked Questions

What is the IUPAC name of (3E)-2-benzyl-3-phenacylideneisoindol-1-one?
The IUPAC name of (3E)-2-benzyl-3-phenacylideneisoindol-1-one (CID 13436366) is (3E)-2-benzyl-3-phenacylideneisoindol-1-one.
What is the SMILES notation for (3E)-2-benzyl-3-phenacylideneisoindol-1-one?
The canonical SMILES for (3E)-2-benzyl-3-phenacylideneisoindol-1-one is O=C(/C=C1\c2ccccc2C(=O)N1Cc1ccccc1)c1ccccc1.
What is the InChIKey of (3E)-2-benzyl-3-phenacylideneisoindol-1-one?
The InChIKey is MOACKPMRXVAZSB-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H17NO2/c25-22(18-11-5-2-6-12-18)15-21-19-13-7-8-14-20(19)23(26)24(21)16-17-9-3-1-4-10-17/h1-15H,16H2/b21-15+.
What are the key properties of (3E)-2-benzyl-3-phenacylideneisoindol-1-one?
(3E)-2-benzyl-3-phenacylideneisoindol-1-one has a molecular weight of 339.39 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-benzyl-3-phenacylideneisoindol-1-one is sourced from PubChem (CID 13436366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).