(3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one

C17H15NO2 — CID 177425418

IUPAC(3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one
SMILESO=C1c2ccccc2/C(=C\c2ccccc2)N1CCO
InChIInChI=1S/C17H15NO2/c19-11-10-18-16(12-13-6-2-1-3-7-13)14-8-4-5-9-15(14)17(18)20/h1-9,12,19H,10-11H2/b16-12+
InChIKeyWWQLXRPNUNOAPA-FOWTUZBSSA-N
MW265.31 g/mol
LogP2.63
Rot. Bonds3

About (3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one

(3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one (PubChem CID 177425418) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one
PubChem CID177425418
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name(3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one
SMILESO=C1c2ccccc2/C(=C\c2ccccc2)N1CCO
InChIInChI=1S/C17H15NO2/c19-11-10-18-16(12-13-6-2-1-3-7-13)14-8-4-5-9-15(14)17(18)20/h1-9,12,19H,10-11H2/b16-12+
InChIKeyWWQLXRPNUNOAPA-FOWTUZBSSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[(4-hydroxyphenyl)methylidene]aziridin-2-one
CID 59696096
benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione
CID 139145891
ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate
CID 110188971
(3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one
CID 57337077
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
3-benzylidene-2-(4-bromophenyl)isoindol-1-one
CID 3962794
3-benzylidene-2-(2-methylphenyl)isoindol-1-one
CID 3294235
2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
CID 137320896
2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]isoindole-1,3-dione
CID 15036635
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
2-[2-(2-hydroxyethylamino)ethyl]isoindole-1,3-dione
CID 39733476
5-chloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 13321636

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one?
The IUPAC name of (3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one (CID 177425418) is (3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one.
What is the SMILES notation for (3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one?
The canonical SMILES for (3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one is O=C1c2ccccc2/C(=C\c2ccccc2)N1CCO.
What is the InChIKey of (3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one?
The InChIKey is WWQLXRPNUNOAPA-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H15NO2/c19-11-10-18-16(12-13-6-2-1-3-7-13)14-8-4-5-9-15(14)17(18)20/h1-9,12,19H,10-11H2/b16-12+.
What are the key properties of (3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one?
(3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one has a molecular weight of 265.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one is sourced from PubChem (CID 177425418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).