2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione

C21H21NO4 — CID 2966288

IUPAC2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione
SMILESC=CCc1ccc(OCCCN2C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C21H21NO4/c1-3-7-15-10-11-18(19(14-15)25-2)26-13-6-12-22-20(23)16-8-4-5-9-17(16)21(22)24/h3-5,8-11,14H,1,6-7,12-13H2,2H3
InChIKeyCCSKLQHZRWPIMR-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.49
Rot. Bonds8

About 2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione

2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione (PubChem CID 2966288) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione
PubChem CID2966288
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione
SMILESC=CCc1ccc(OCCCN2C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C21H21NO4/c1-3-7-15-10-11-18(19(14-15)25-2)26-13-6-12-22-20(23)16-8-4-5-9-17(16)21(22)24/h3-5,8-11,14H,1,6-7,12-13H2,2H3
InChIKeyCCSKLQHZRWPIMR-UHFFFAOYSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
1-[4-(2-bromophenoxy)butoxy]-2-methoxy-4-prop-2-enylbenzene
CID 2899492
2-methoxy-1-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-prop-2-enylbenzene
CID 2283169
5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 71670984
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
CID 71561775
2-[3-(2-methoxy-4-prop-2-enylphenoxy)propoxy]naphthalene
CID 2283204
potassium;hydride;2-methoxy-4-prop-2-enyl-1-propoxybenzene
CID 175484509
2-[3-(6,7-dimethoxyquinolin-4-yl)oxypropyl]isoindole-1,3-dione
CID 22936492
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151772

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione (CID 2966288) is 2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione is C=CCc1ccc(OCCCN2C(=O)c3ccccc3C2=O)c(OC)c1.
What is the InChIKey of 2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione?
The InChIKey is CCSKLQHZRWPIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-7-15-10-11-18(19(14-15)25-2)26-13-6-12-22-20(23)16-8-4-5-9-17(16)21(22)24/h3-5,8-11,14H,1,6-7,12-13H2,2H3.
What are the key properties of 2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione?
2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione has a molecular weight of 351.40 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione is sourced from PubChem (CID 2966288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).