2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione

C31H27NO4 — CID 57409671

IUPAC2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C31H27NO4/c33-30-26-15-7-8-16-27(26)31(34)32(30)19-9-14-23-17-18-28(35-21-24-10-3-1-4-11-24)29(20-23)36-22-25-12-5-2-6-13-25/h1-8,10-13,15-18,20H,9,14,19,21-22H2
InChIKeyFEXXXSAKQFUQCG-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.07
Rot. Bonds10

About 2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione

2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione (PubChem CID 57409671) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione
PubChem CID57409671
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C31H27NO4/c33-30-26-15-7-8-16-27(26)31(34)32(30)19-9-14-23-17-18-28(35-21-24-10-3-1-4-11-24)29(20-23)36-22-25-12-5-2-6-13-25/h1-8,10-13,15-18,20H,9,14,19,21-22H2
InChIKeyFEXXXSAKQFUQCG-UHFFFAOYSA-N
XLogP6.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[5-(2-methylphenyl)-2-phenylmethoxyphenyl]propyl]isoindole-1,3-dione
CID 18779093
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349
2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride
CID 163328708
CID 171374663
CID 171374663
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748
3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 170887590
4-[3-(3-ethoxy-4-phenylmethoxyphenyl)propyl]morpholine
CID 170869843
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126153348
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[5-(3-aminophenyl)pentyl]isoindole-1,3-dione
CID 122510336
2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione
CID 2966288

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione (CID 57409671) is 2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione?
The InChIKey is FEXXXSAKQFUQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO4/c33-30-26-15-7-8-16-27(26)31(34)32(30)19-9-14-23-17-18-28(35-21-24-10-3-1-4-11-24)29(20-23)36-22-25-12-5-2-6-13-25/h1-8,10-13,15-18,20H,9,14,19,21-22H2.
What are the key properties of 2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione?
2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione has a molecular weight of 477.56 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 57409671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).