2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione

C20H17NO3 — CID 155919873

IUPAC2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
SMILESC#Cc1cccc(OCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H17NO3/c1-2-15-8-7-9-16(14-15)24-13-6-5-12-21-19(22)17-10-3-4-11-18(17)20(21)23/h1,3-4,7-11,14H,5-6,12-13H2
InChIKeyMVUGQPNGBGDVKR-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.12
Rot. Bonds6

About 2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione

2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione (PubChem CID 155919873) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
PubChem CID155919873
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
SMILESC#Cc1cccc(OCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H17NO3/c1-2-15-8-7-9-16(14-15)24-13-6-5-12-21-19(22)17-10-3-4-11-18(17)20(21)23/h1,3-4,7-11,14H,5-6,12-13H2
InChIKeyMVUGQPNGBGDVKR-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
CID 155919875
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
CID 13452204
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748
2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione
CID 86019288
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
CID 21281160

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione (CID 155919873) is 2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione is C#Cc1cccc(OCCCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione?
The InChIKey is MVUGQPNGBGDVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-2-15-8-7-9-16(14-15)24-13-6-5-12-21-19(22)17-10-3-4-11-18(17)20(21)23/h1,3-4,7-11,14H,5-6,12-13H2.
What are the key properties of 2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione?
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione has a molecular weight of 319.36 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione is sourced from PubChem (CID 155919873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).