3,3-dibutyl-5-methoxy-2H-isoindol-1-one

C17H25NO2 — CID 102523277

IUPAC3,3-dibutyl-5-methoxy-2H-isoindol-1-one
SMILESCCCCC1(CCCC)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C17H25NO2/c1-4-6-10-17(11-7-5-2)15-12-13(20-3)8-9-14(15)16(19)18-17/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,19)
InChIKeyLZPDNWRGICDHTF-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.01
Rot. Bonds7

About 3,3-dibutyl-5-methoxy-2H-isoindol-1-one

3,3-dibutyl-5-methoxy-2H-isoindol-1-one (PubChem CID 102523277) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3,3-dibutyl-5-methoxy-2H-isoindol-1-one.

Molecular Properties

Compound Name3,3-dibutyl-5-methoxy-2H-isoindol-1-one
PubChem CID102523277
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3,3-dibutyl-5-methoxy-2H-isoindol-1-one
SMILESCCCCC1(CCCC)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C17H25NO2/c1-4-6-10-17(11-7-5-2)15-12-13(20-3)8-9-14(15)16(19)18-17/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,19)
InChIKeyLZPDNWRGICDHTF-UHFFFAOYSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(benzyloxy)-1H-isoindole-1,3(2H)-dione
CID 10682287
N5-(tert-butyl)-2,3-dihydrobenzo[b]furan-5-carboxamide
CID 2821709
4-Phenoxyphthalimide
CID 834420
3-methoxy-2-(4-methoxybenzyl)-2,3-dihydro-1H-isoindol-1-one
CID 3653878
5-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 22064719
5-Methoxy-1H-isoindole-1,3(2H)-dione
CID 13152719
6-Methoxy-2,3-dihydro-1H-isoindol-1-one
CID 14005623
5-Naphthalen-2-yloxyisoindole-1,3-dione
CID 53484091
5-(2-Phenylethoxy)isoindole-1,3-dione
CID 56659353
5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione
CID 56659354
5-(3-Phenylpropoxy)isoindole-1,3-dione
CID 56673197
3-(5-methoxy-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71518074

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-5-methoxy-2H-isoindol-1-one?
The IUPAC name of 3,3-dibutyl-5-methoxy-2H-isoindol-1-one (CID 102523277) is 3,3-dibutyl-5-methoxy-2H-isoindol-1-one.
What is the SMILES notation for 3,3-dibutyl-5-methoxy-2H-isoindol-1-one?
The canonical SMILES for 3,3-dibutyl-5-methoxy-2H-isoindol-1-one is CCCCC1(CCCC)NC(=O)c2ccc(OC)cc21.
What is the InChIKey of 3,3-dibutyl-5-methoxy-2H-isoindol-1-one?
The InChIKey is LZPDNWRGICDHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-6-10-17(11-7-5-2)15-12-13(20-3)8-9-14(15)16(19)18-17/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,19).
What are the key properties of 3,3-dibutyl-5-methoxy-2H-isoindol-1-one?
3,3-dibutyl-5-methoxy-2H-isoindol-1-one has a molecular weight of 275.39 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-5-methoxy-2H-isoindol-1-one is sourced from PubChem (CID 102523277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).