2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione

C23H25NO6 — CID 153438160

IUPAC2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCC1COC(c2ccc(OCCO)cc2)O1
InChIInChI=1S/C23H25NO6/c25-13-14-28-17-10-8-16(9-11-17)23-29-15-18(30-23)5-3-4-12-24-21(26)19-6-1-2-7-20(19)22(24)27/h1-2,6-11,18,23,25H,3-5,12-15H2
InChIKeyPQMUXZJGQKDUMM-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.94
Rot. Bonds9

About 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione

2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione (PubChem CID 153438160) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione
PubChem CID153438160
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCC1COC(c2ccc(OCCO)cc2)O1
InChIInChI=1S/C23H25NO6/c25-13-14-28-17-10-8-16(9-11-17)23-29-15-18(30-23)5-3-4-12-24-21(26)19-6-1-2-7-20(19)22(24)27/h1-2,6-11,18,23,25H,3-5,12-15H2
InChIKeyPQMUXZJGQKDUMM-UHFFFAOYSA-N
XLogP2.94
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione (CID 153438160) is 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCC1COC(c2ccc(OCCO)cc2)O1.
What is the InChIKey of 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione?
The InChIKey is PQMUXZJGQKDUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c25-13-14-28-17-10-8-16(9-11-17)23-29-15-18(30-23)5-3-4-12-24-21(26)19-6-1-2-7-20(19)22(24)27/h1-2,6-11,18,23,25H,3-5,12-15H2.
What are the key properties of 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione?
2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione has a molecular weight of 411.45 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 153438160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).