2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C19H25NO4 — CID 18087043

IUPAC2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCc1ccc(OCC(O)CN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C19H25NO4/c1-2-13-7-9-15(10-8-13)24-12-14(21)11-20-18(22)16-5-3-4-6-17(16)19(20)23/h7-10,14,16-17,21H,2-6,11-12H2,1H3
InChIKeyDLTQBGAPRIMBLN-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.16
Rot. Bonds6

About 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 18087043) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID18087043
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCc1ccc(OCC(O)CN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C19H25NO4/c1-2-13-7-9-15(10-8-13)24-12-14(21)11-20-18(22)16-5-3-4-6-17(16)19(20)23/h7-10,14,16-17,21H,2-6,11-12H2,1H3
InChIKeyDLTQBGAPRIMBLN-UHFFFAOYSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aR,7aS)-2-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98130405
2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione
CID 40804129
(3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 31573196
(5R)-3-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570526
(5S)-3-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570523
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 42952066
1-cyclopentyl-3-(4-ethylphenoxy)propan-2-ol
CID 103160577
1-(4-ethylphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol
CID 3395732
(3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124744093
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18087083
(3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124739699
1-(cyclopentylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 18838017

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 18087043) is 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCc1ccc(OCC(O)CN2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is DLTQBGAPRIMBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-2-13-7-9-15(10-8-13)24-12-14(21)11-20-18(22)16-5-3-4-6-17(16)19(20)23/h7-10,14,16-17,21H,2-6,11-12H2,1H3.
What are the key properties of 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 331.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 18087043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).