(3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H21NO4 — CID 7275537

IUPAC(3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(C(=O)COc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C23H21NO4/c1-15-6-8-16(9-7-15)21(25)14-28-18-12-10-17(11-13-18)24-22(26)19-4-2-3-5-20(19)23(24)27/h2-3,6-13,19-20H,4-5,14H2,1H3/t19-,20-/m0/s1
InChIKeyDHEWSLRQMFBQOL-PMACEKPBSA-N
MW375.42 g/mol
LogP3.71
Rot. Bonds5

About (3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7275537) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7275537
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(C(=O)COc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C23H21NO4/c1-15-6-8-16(9-7-15)21(25)14-28-18-12-10-17(11-13-18)24-22(26)19-4-2-3-5-20(19)23(24)27/h2-3,6-13,19-20H,4-5,14H2,1H3/t19-,20-/m0/s1
InChIKeyDHEWSLRQMFBQOL-PMACEKPBSA-N
XLogP3.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,7aR)-4-methyl-2-(4-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11893194
(3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1217728
2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4564131
(3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1217725
(3aR,7aR)-2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 872279
2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2853944
(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7275827
(3aR,7aS)-2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 27903170
(3aS,7aS)-2-[3-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1323110
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1213834
(3aR,5S,7aR)-5-methyl-2-(4-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7275841

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7275537) is (3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(C(=O)COc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1.
What is the InChIKey of (3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is DHEWSLRQMFBQOL-PMACEKPBSA-N. The full InChI is InChI=1S/C23H21NO4/c1-15-6-8-16(9-7-15)21(25)14-28-18-12-10-17(11-13-18)24-22(26)19-4-2-3-5-20(19)23(24)27/h2-3,6-13,19-20H,4-5,14H2,1H3/t19-,20-/m0/s1.
What are the key properties of (3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 375.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7275537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).