(3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione

C24H19NO5 — CID 161047791

IUPAC(3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione
SMILESCOc1cccc(Oc2ccc3cc4occ([C@@H]5CCC(=O)NC5=O)c4cc3c2)c1
InChIInChI=1S/C24H19NO5/c1-28-16-3-2-4-17(12-16)30-18-6-5-14-11-22-20(10-15(14)9-18)21(13-29-22)19-7-8-23(26)25-24(19)27/h2-6,9-13,19H,7-8H2,1H3,(H,25,26,27)/t19-/m0/s1
InChIKeyNABBETDHSPWLDU-IBGZPJMESA-N
MW401.42 g/mol
LogP4.91
Rot. Bonds4

About (3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione

(3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione (PubChem CID 161047791) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is (3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione
PubChem CID161047791
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name(3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione
SMILESCOc1cccc(Oc2ccc3cc4occ([C@@H]5CCC(=O)NC5=O)c4cc3c2)c1
InChIInChI=1S/C24H19NO5/c1-28-16-3-2-4-17(12-16)30-18-6-5-14-11-22-20(10-15(14)9-18)21(13-29-22)19-7-8-23(26)25-24(19)27/h2-6,9-13,19H,7-8H2,1H3,(H,25,26,27)/t19-/m0/s1
InChIKeyNABBETDHSPWLDU-IBGZPJMESA-N
XLogP4.91
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[6-[2-(dimethylamino)ethoxy]benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione
CID 159163611
3-[6-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione
CID 159098526
(3R)-3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione
CID 158104093
1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione
CID 166651103
3-[6-[3-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]piperidine-2,6-dione
CID 176909091
carbanide;ethyl 2-(6-hydroxybenzo[f][1]benzofuran-3-yl)acetate;ethyl 2-[6-(2-piperidin-1-ylethoxy)benzo[f][1]benzofuran-3-yl]acetate;3-[6-(2-piperidin-1-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione;tungsten
CID 158143795
3-(6-ethynyl-1-benzofuran-3-yl)piperidine-2,6-dione
CID 176508886
3-(7-bromobenzo[e][1]benzofuran-1-yl)piperidine-2,6-dione
CID 172538516
ethyl 2-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]acetate
CID 158821566
3-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 147536967
3-benzo[g][1]benzofuran-3-ylpiperidine-2,6-dione
CID 170181374
3-[6-(aminomethyl)-1-benzofuran-3-yl]piperidine-2,6-dione;hydrochloride
CID 170904716

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione (CID 161047791) is (3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione is COc1cccc(Oc2ccc3cc4occ([C@@H]5CCC(=O)NC5=O)c4cc3c2)c1.
What is the InChIKey of (3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione?
The InChIKey is NABBETDHSPWLDU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H19NO5/c1-28-16-3-2-4-17(12-16)30-18-6-5-14-11-22-20(10-15(14)9-18)21(13-29-22)19-7-8-23(26)25-24(19)27/h2-6,9-13,19H,7-8H2,1H3,(H,25,26,27)/t19-/m0/s1.
What are the key properties of (3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione?
(3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione has a molecular weight of 401.42 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 161047791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).