2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione

C21H19NO5 — CID 18442091

IUPAC2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione
SMILESCCC#CCOc1ccc(CON2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C21H19NO5/c1-3-4-7-12-26-18-11-10-15(13-19(18)25-2)14-27-22-20(23)16-8-5-6-9-17(16)21(22)24/h5-6,8-11,13H,3,12,14H2,1-2H3
InChIKeyOFIFWFQRDUHEND-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.22
Rot. Bonds6

About 2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione

2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione (PubChem CID 18442091) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione
PubChem CID18442091
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione
SMILESCCC#CCOc1ccc(CON2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C21H19NO5/c1-3-4-7-12-26-18-11-10-15(13-19(18)25-2)14-27-22-20(23)16-8-5-6-9-17(16)21(22)24/h5-6,8-11,13H,3,12,14H2,1-2H3
InChIKeyOFIFWFQRDUHEND-UHFFFAOYSA-N
XLogP3.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione?
The IUPAC name of 2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione (CID 18442091) is 2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione is CCC#CCOc1ccc(CON2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione?
The InChIKey is OFIFWFQRDUHEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-4-7-12-26-18-11-10-15(13-19(18)25-2)14-27-22-20(23)16-8-5-6-9-17(16)21(22)24/h5-6,8-11,13H,3,12,14H2,1-2H3.
What are the key properties of 2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione?
2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione has a molecular weight of 365.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-pent-2-ynoxyphenyl)methoxy]isoindole-1,3-dione is sourced from PubChem (CID 18442091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).