2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione

C22H23NO4 — CID 58923727

IUPAC2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CCC(COCc2ccccc2)CO1
InChIInChI=1S/C22H23NO4/c24-21-19-8-4-5-9-20(19)22(25)23(21)12-18-11-10-17(15-27-18)14-26-13-16-6-2-1-3-7-16/h1-9,17-18H,10-15H2
InChIKeyNHFLQVQUONIMJX-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.29
Rot. Bonds6

About 2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione

2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione (PubChem CID 58923727) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione
PubChem CID58923727
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CCC(COCc2ccccc2)CO1
InChIInChI=1S/C22H23NO4/c24-21-19-8-4-5-9-20(19)22(25)23(21)12-18-11-10-17(15-27-18)14-26-13-16-6-2-1-3-7-16/h1-9,17-18H,10-15H2
InChIKeyNHFLQVQUONIMJX-UHFFFAOYSA-N
XLogP3.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.29
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

[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
2-[(4-phenylmethoxypiperidin-1-yl)methyl]isoindole-1,3-dione
CID 17416201
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
1-(cyclopropylmethoxymethyl)-4-phenylbenzene
CID 59259711
[(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 67078564
2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139958968
2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139959225
oxolane;(2R)-2-(phenylmethoxymethyl)oxirane
CID 175076963
5-(phenylmethoxymethyl)cyclooctan-1-one
CID 10900938
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
2-(cyclopropylmethoxy)ethoxymethylbenzene
CID 54083813

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione (CID 58923727) is 2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1CCC(COCc2ccccc2)CO1.
What is the InChIKey of 2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is NHFLQVQUONIMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c24-21-19-8-4-5-9-20(19)22(25)23(21)12-18-11-10-17(15-27-18)14-26-13-16-6-2-1-3-7-16/h1-9,17-18H,10-15H2.
What are the key properties of 2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione?
2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 365.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 58923727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).