2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione

C19H17NO3 — CID 14452109

IUPAC2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione
SMILESC=CC(COCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO3/c1-2-15(13-23-12-14-8-4-3-5-9-14)20-18(21)16-10-6-7-11-17(16)19(20)22/h2-11,15H,1,12-13H2
InChIKeyITFXNCMUXLOEHZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.05
Rot. Bonds6

About 2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione

2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione (PubChem CID 14452109) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione
PubChem CID14452109
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione
SMILESC=CC(COCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO3/c1-2-15(13-23-12-14-8-4-3-5-9-14)20-18(21)16-10-6-7-11-17(16)19(20)22/h2-11,15H,1,12-13H2
InChIKeyITFXNCMUXLOEHZ-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-1-methoxybut-3-en-2-yl]isoindole-1,3-dione
CID 118946025
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate
CID 102031188
2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione
CID 14499625
(2S)-2-(phenylmethoxymethyl)but-3-en-1-ol
CID 124630520
2-phenylmethoxyethane-1,1-diol
CID 59866645
1-phenylmethoxybut-3-en-2-ylhydrazine
CID 131115304
2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione
CID 139959561
2-(1-bromoprop-2-enyl)isoindole-1,3-dione
CID 66693007
2-(1-phenyl-3-phosphorosooxypropan-2-yl)isoindole-1,3-dione
CID 70092565
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396
(2S)-N-benzyl-1-phenylmethoxybut-3-en-2-amine
CID 23583582

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione (CID 14452109) is 2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione is C=CC(COCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione?
The InChIKey is ITFXNCMUXLOEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-2-15(13-23-12-14-8-4-3-5-9-14)20-18(21)16-10-6-7-11-17(16)19(20)22/h2-11,15H,1,12-13H2.
What are the key properties of 2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione?
2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione has a molecular weight of 307.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylmethoxybut-3-en-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 14452109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).