2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione

C32H29NO3 — CID 21281216

IUPAC2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCOc1cccc(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C32H29NO3/c34-31-29-15-6-7-16-30(29)32(35)33(31)21-8-1-2-9-22-36-28-14-10-13-27(23-28)26-19-17-25(18-20-26)24-11-4-3-5-12-24/h3-7,10-20,23H,1-2,8-9,21-22H2
InChIKeySNAGKQXDDQPXQQ-UHFFFAOYSA-N
MW475.59 g/mol
LogP7.26
Rot. Bonds10

About 2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione

2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione (PubChem CID 21281216) has the molecular formula C32H29NO3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
PubChem CID21281216
Molecular FormulaC32H29NO3
Molecular Weight475.59 g/mol
Exact Mass475.21
IUPAC Name2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCOc1cccc(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C32H29NO3/c34-31-29-15-6-7-16-30(29)32(35)33(31)21-8-1-2-9-22-36-28-14-10-13-27(23-28)26-19-17-25(18-20-26)24-11-4-3-5-12-24/h3-7,10-20,23H,1-2,8-9,21-22H2
InChIKeySNAGKQXDDQPXQQ-UHFFFAOYSA-N
XLogP7.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione
CID 21281161
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione
CID 69466976
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
CID 21281160
2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
CID 13452204
oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
CID 155512264
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione (CID 21281216) is 2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCOc1cccc(-c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione?
The InChIKey is SNAGKQXDDQPXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO3/c34-31-29-15-6-7-16-30(29)32(35)33(31)21-8-1-2-9-22-36-28-14-10-13-27(23-28)26-19-17-25(18-20-26)24-11-4-3-5-12-24/h3-7,10-20,23H,1-2,8-9,21-22H2.
What are the key properties of 2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione?
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione has a molecular weight of 475.59 g/mol, XLogP of 7.26, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione is sourced from PubChem (CID 21281216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).