2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione

C15H19NO4 — CID 106304964

IUPAC2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione
SMILESCc1ccc(C)c2c1C(=O)N(CCCOCCO)C2=O
InChIInChI=1S/C15H19NO4/c1-10-4-5-11(2)13-12(10)14(18)16(15(13)19)6-3-8-20-9-7-17/h4-5,17H,3,6-9H2,1-2H3
InChIKeyDHBVDAJEQUSMMB-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.30
Rot. Bonds6

About 2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione

2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione (PubChem CID 106304964) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione
PubChem CID106304964
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione
SMILESCc1ccc(C)c2c1C(=O)N(CCCOCCO)C2=O
InChIInChI=1S/C15H19NO4/c1-10-4-5-11(2)13-12(10)14(18)16(15(13)19)6-3-8-20-9-7-17/h4-5,17H,3,6-9H2,1-2H3
InChIKeyDHBVDAJEQUSMMB-UHFFFAOYSA-N
XLogP1.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxypropyl)-4,7-dimethylisoindole-1,3-dione
CID 103430866
1-[3-(2-hydroxyethoxy)propyl]pyrrole-2,5-dione
CID 59992624
2-(2-aminoethyl)-4,7-dimethylisoindole-1,3-dione
CID 103429602
2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 114171092
1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584347
2-[2-(cyclopropylamino)ethyl]-4,7-dimethylisoindole-1,3-dione
CID 103430945
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione
CID 110584348
2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione
CID 154951951
4-iodo-2-[3-(2-methoxyethoxy)propyl]isoindole-1,3-dione
CID 103415708
7,18-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58107132
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549177
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579121

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione?
The IUPAC name of 2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione (CID 106304964) is 2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione is Cc1ccc(C)c2c1C(=O)N(CCCOCCO)C2=O.
What is the InChIKey of 2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione?
The InChIKey is DHBVDAJEQUSMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-4-5-11(2)13-12(10)14(18)16(15(13)19)6-3-8-20-9-7-17/h4-5,17H,3,6-9H2,1-2H3.
What are the key properties of 2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione?
2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione has a molecular weight of 277.32 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethoxy)propyl]-4,7-dimethylisoindole-1,3-dione is sourced from PubChem (CID 106304964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).