2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione

C20H21NO5 — CID 86019288

IUPAC2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCOc1cc(CO)cc(CO)c1
InChIInChI=1S/C20H21NO5/c22-12-14-9-15(13-23)11-16(10-14)26-8-4-3-7-21-19(24)17-5-1-2-6-18(17)20(21)25/h1-2,5-6,9-11,22-23H,3-4,7-8,12-13H2
InChIKeyIAFYCKVNSHCQQX-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.13
Rot. Bonds8

About 2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione

2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione (PubChem CID 86019288) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione
PubChem CID86019288
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCOc1cc(CO)cc(CO)c1
InChIInChI=1S/C20H21NO5/c22-12-14-9-15(13-23)11-16(10-14)26-8-4-3-7-21-19(24)17-5-1-2-6-18(17)20(21)25/h1-2,5-6,9-11,22-23H,3-4,7-8,12-13H2
InChIKeyIAFYCKVNSHCQQX-UHFFFAOYSA-N
XLogP2.13
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
CID 13452204
2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
CID 11515611
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
CID 11725612
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione (CID 86019288) is 2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCOc1cc(CO)cc(CO)c1.
What is the InChIKey of 2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione?
The InChIKey is IAFYCKVNSHCQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c22-12-14-9-15(13-23)11-16(10-14)26-8-4-3-7-21-19(24)17-5-1-2-6-18(17)20(21)25/h1-2,5-6,9-11,22-23H,3-4,7-8,12-13H2.
What are the key properties of 2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione?
2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione has a molecular weight of 355.39 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione is sourced from PubChem (CID 86019288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).