2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione

C19H17NO3 — CID 139959561

IUPAC2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/COCc1ccccc1
InChIInChI=1S/C19H17NO3/c21-18-16-10-4-5-11-17(16)19(22)20(18)12-6-7-13-23-14-15-8-2-1-3-9-15/h1-11H,12-14H2/b7-6+
InChIKeyJYJSEBDWNWCBJZ-VOTSOKGWSA-N
MW307.35 g/mol
LogP3.06
Rot. Bonds6

About 2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione

2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione (PubChem CID 139959561) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione
PubChem CID139959561
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/COCc1ccccc1
InChIInChI=1S/C19H17NO3/c21-18-16-10-4-5-11-17(16)19(22)20(18)12-6-7-13-23-14-15-8-2-1-3-9-15/h1-11H,12-14H2/b7-6+
InChIKeyJYJSEBDWNWCBJZ-VOTSOKGWSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione
CID 123904832
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396
2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
CID 71285690
5-phenylmethoxypent-3-enal
CID 54324259
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[(E)-4-phenylmethoxybut-2-enyl]carbamate
CID 101241885
ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
[(Z)-4-prop-2-enoxybut-2-enoxy]methylbenzene
CID 11053131
2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]isoindole-1,3-dione
CID 150593659
[(E)-5-phenylmethoxypent-2-enoxy]methylbenzene
CID 10333986

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione (CID 139959561) is 2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C/C=C/COCc1ccccc1.
What is the InChIKey of 2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione?
The InChIKey is JYJSEBDWNWCBJZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H17NO3/c21-18-16-10-4-5-11-17(16)19(22)20(18)12-6-7-13-23-14-15-8-2-1-3-9-15/h1-11H,12-14H2/b7-6+.
What are the key properties of 2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione?
2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione has a molecular weight of 307.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 139959561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).