2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione

C23H27NO4 — CID 19969096

IUPAC2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione
SMILESCCCCCCCCOc1ccc(CON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H27NO4/c1-2-3-4-5-6-9-16-27-19-14-12-18(13-15-19)17-28-24-22(25)20-10-7-8-11-21(20)23(24)26/h7-8,10-15H,2-6,9,16-17H2,1H3
InChIKeyQQUXCSUBHHOWCG-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.15
Rot. Bonds11

About 2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione

2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione (PubChem CID 19969096) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione
PubChem CID19969096
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione
SMILESCCCCCCCCOc1ccc(CON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H27NO4/c1-2-3-4-5-6-9-16-27-19-14-12-18(13-15-19)17-28-24-22(25)20-10-7-8-11-21(20)23(24)26/h7-8,10-15H,2-6,9,16-17H2,1H3
InChIKeyQQUXCSUBHHOWCG-UHFFFAOYSA-N
XLogP5.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
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-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]isoindole-1,3-dione
CID 21138805
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione
CID 23315738
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
pentoxybenzene;undecane
CID 174778179
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,4-dipentoxybenzene
CID 18314717
(4-nonoxyphenyl)methyl carbamate
CID 154021041

Frequently Asked Questions

What is the IUPAC name of 2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione?
The IUPAC name of 2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione (CID 19969096) is 2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione is CCCCCCCCOc1ccc(CON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione?
The InChIKey is QQUXCSUBHHOWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-2-3-4-5-6-9-16-27-19-14-12-18(13-15-19)17-28-24-22(25)20-10-7-8-11-21(20)23(24)26/h7-8,10-15H,2-6,9,16-17H2,1H3.
What are the key properties of 2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione?
2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione has a molecular weight of 381.47 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione is sourced from PubChem (CID 19969096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).