2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione

C22H25NO5 — CID 19363420

IUPAC2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione
SMILESCCCCCOc1c(OC)ccc2c1C(=O)N(CCc1ccc(O)cc1)C2=O
InChIInChI=1S/C22H25NO5/c1-3-4-5-14-28-20-18(27-2)11-10-17-19(20)22(26)23(21(17)25)13-12-15-6-8-16(24)9-7-15/h6-11,24H,3-5,12-14H2,1-2H3
InChIKeyGDZPOSXPBHZEDX-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.81
Rot. Bonds9

About 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione

2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione (PubChem CID 19363420) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione
PubChem CID19363420
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione
SMILESCCCCCOc1c(OC)ccc2c1C(=O)N(CCc1ccc(O)cc1)C2=O
InChIInChI=1S/C22H25NO5/c1-3-4-5-14-28-20-18(27-2)11-10-17-19(20)22(26)23(21(17)25)13-12-15-6-8-16(24)9-7-15/h6-11,24H,3-5,12-14H2,1-2H3
InChIKeyGDZPOSXPBHZEDX-UHFFFAOYSA-N
XLogP3.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione (CID 19363420) is 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione is CCCCCOc1c(OC)ccc2c1C(=O)N(CCc1ccc(O)cc1)C2=O.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione?
The InChIKey is GDZPOSXPBHZEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-3-4-5-14-28-20-18(27-2)11-10-17-19(20)22(26)23(21(17)25)13-12-15-6-8-16(24)9-7-15/h6-11,24H,3-5,12-14H2,1-2H3.
What are the key properties of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione?
2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione has a molecular weight of 383.44 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindole-1,3-dione is sourced from PubChem (CID 19363420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).