(3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C22H20FNO4 — CID 2292884

IUPAC(3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(COc1ccccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(F)cc1
InChIInChI=1S/C22H20FNO4/c23-15-11-9-14(10-12-15)19(25)13-28-20-8-4-3-7-18(20)24-21(26)16-5-1-2-6-17(16)22(24)27/h3-4,7-12,16-17H,1-2,5-6,13H2/t16-,17-/m0/s1
InChIKeyLXTURNIZHOAXNH-IRXDYDNUSA-N
MW381.40 g/mol
LogP3.77
Rot. Bonds5

About (3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2292884) has the molecular formula C22H20FNO4 and a molecular weight of 381.40 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2292884
Molecular FormulaC22H20FNO4
Molecular Weight381.40 g/mol
Exact Mass381.14
IUPAC Name(3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(COc1ccccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(F)cc1
InChIInChI=1S/C22H20FNO4/c23-15-11-9-14(10-12-15)19(25)13-28-20-8-4-3-7-18(20)24-21(26)16-5-1-2-6-17(16)22(24)27/h3-4,7-12,16-17H,1-2,5-6,13H2/t16-,17-/m0/s1
InChIKeyLXTURNIZHOAXNH-IRXDYDNUSA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.77
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

Nan 190
CID 4431
2-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 2-fluorobenzoate
CID 4171474
4-Fluoro-2-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)isoindoline-1,3-dione
CID 11984570
N-(3-Benzyloxyphenyl)phthalimide
CID 3361967
4-Benzoyl-2-phenyl-4H-benzo[1,4]oxazin-3-one
CID 3254714
2-[2-(2-oxo-2-phenylethoxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 3705698
2-(4-ethoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 709445
2-{2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2918131
2-(2-(4-(2-Methoxyphenyl)piperazin-1-yl)ethyl)isoindoline-1,3-dione
CID 8687453
2-[(2Z)-4-[4-(2-Methoxyphenyl)-1-piperazinyl]-2-buten-1-yl]-1H-isoindole-1,3(2H)-dione
CID 9821832
N-{4-[4-(2-methyloxy-phenyl)piperazinyl]-trans-2-buten-1-yl}phthalimide
CID 11463465
2-{5-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-pentyl}-isoindole-1,3-dione
CID 14566695

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2292884) is (3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(COc1ccccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(F)cc1.
What is the InChIKey of (3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LXTURNIZHOAXNH-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H20FNO4/c23-15-11-9-14(10-12-15)19(25)13-28-20-8-4-3-7-18(20)24-21(26)16-5-1-2-6-17(16)22(24)27/h3-4,7-12,16-17H,1-2,5-6,13H2/t16-,17-/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 381.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2292884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).