2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione

C24H27NO4 — CID 67316448

IUPAC2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1cccc(OC[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C24H27NO4/c26-22-13-4-1-9-18(22)16-29-19-10-5-7-17(15-19)8-6-14-25-23(27)20-11-2-3-12-21(20)24(25)28/h2-3,5,7,10-12,15,18,22,26H,1,4,6,8-9,13-14,16H2/t18-,22+/m1/s1
InChIKeyJERQENCVBBGVLT-GCJKJVERSA-N
MW393.48 g/mol
LogP3.85
Rot. Bonds7

About 2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione

2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione (PubChem CID 67316448) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione
PubChem CID67316448
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1cccc(OC[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C24H27NO4/c26-22-13-4-1-9-18(22)16-29-19-10-5-7-17(15-19)8-6-14-25-23(27)20-11-2-3-12-21(20)24(25)28/h2-3,5,7,10-12,15,18,22,26H,1,4,6,8-9,13-14,16H2/t18-,22+/m1/s1
InChIKeyJERQENCVBBGVLT-GCJKJVERSA-N
XLogP3.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748
2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
CID 13452204
2-[2-[3-(cyclobutylmethoxy)phenoxy]ethyl]isoindole-1,3-dione
CID 67316336
[(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate
CID 67317434
2-[(3-methylphenoxy)methyl]cyclohexan-1-ol
CID 58097648
2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione
CID 57409671
tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
CID 69213221
2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione
CID 67296749
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[(2-hydroxycyclohexyl)methyl]-3-methylideneisoindol-1-one
CID 64911476
2-[5-(3-aminophenyl)pentyl]isoindole-1,3-dione
CID 122510336
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione (CID 67316448) is 2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1cccc(OC[C@H]2CCCC[C@@H]2O)c1.
What is the InChIKey of 2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione?
The InChIKey is JERQENCVBBGVLT-GCJKJVERSA-N. The full InChI is InChI=1S/C24H27NO4/c26-22-13-4-1-9-18(22)16-29-19-10-5-7-17(15-19)8-6-14-25-23(27)20-11-2-3-12-21(20)24(25)28/h2-3,5,7,10-12,15,18,22,26H,1,4,6,8-9,13-14,16H2/t18-,22+/m1/s1.
What are the key properties of 2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione?
2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione has a molecular weight of 393.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 67316448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).