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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-hydroxy-4-methoxyphenyl)methoxy]isoindole-1,3-dione
CID 15924368
(1,3-dioxoisoindol-2-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 23966444
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695
2-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]isoindole-1,3-dione
CID 21138805
2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione
CID 23315738
2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione
CID 19969096
3,4-diphenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]pyrrole-2,5-dione
CID 141397575
N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
CID 18442078
2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione
CID 68612974
(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9097092
2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione
CID 2966288
(2S)-2-(methanesulfonamido)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]propanamide
CID 11349573

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).