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

C19H17NO3 — CID 10566659

IUPAC2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione
SMILESCOc1ccc(/C=C/CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO3/c1-23-15-11-9-14(10-12-15)6-4-5-13-20-18(21)16-7-2-3-8-17(16)19(20)22/h2-4,6-12H,5,13H2,1H3/b6-4+
InChIKeyLREHQJYMPAHIBD-GQCTYLIASA-N
MW307.35 g/mol
LogP3.39
Rot. Bonds5

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

2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione (PubChem CID 10566659) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione
PubChem CID10566659
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione
SMILESCOc1ccc(/C=C/CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO3/c1-23-15-11-9-14(10-12-15)6-4-5-13-20-18(21)16-7-2-3-8-17(16)19(20)22/h2-4,6-12H,5,13H2,1H3/b6-4+
InChIKeyLREHQJYMPAHIBD-GQCTYLIASA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione
CID 10544771
2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione
CID 67657749
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium
CID 70693782
2-[(3,5-dimethoxyphenoxy)methyl]isoindole-1,3-dione
CID 10852650
2-(1,3-dioxoisoindol-2-yl)ethyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506231
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate
CID 7212632
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465
1-(8-bromoocta-1,5-dienyl)-4-methoxybenzene
CID 54162111
(1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 97424187

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione (CID 10566659) is 2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione is COc1ccc(/C=C/CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione?
The InChIKey is LREHQJYMPAHIBD-GQCTYLIASA-N. The full InChI is InChI=1S/C19H17NO3/c1-23-15-11-9-14(10-12-15)6-4-5-13-20-18(21)16-7-2-3-8-17(16)19(20)22/h2-4,6-12H,5,13H2,1H3/b6-4+.
What are the key properties of 2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione?
2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione has a molecular weight of 307.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione is sourced from PubChem (CID 10566659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).