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

C26H21NO3 — CID 2188916

IUPAC(3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(Oc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H21NO3/c28-25-22-11-4-5-12-23(22)26(29)27(25)19-14-16-20(17-15-19)30-24-13-7-6-10-21(24)18-8-2-1-3-9-18/h1-10,13-17,22-23H,11-12H2/t22-,23-/m0/s1
InChIKeyULGPNVANIRSCBR-GOTSBHOMSA-N
MW395.46 g/mol
LogP5.60
Rot. Bonds4

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

(3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2188916) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2188916
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name(3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(Oc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H21NO3/c28-25-22-11-4-5-12-23(22)26(29)27(25)19-14-16-20(17-15-19)30-24-13-7-6-10-21(24)18-8-2-1-3-9-18/h1-10,13-17,22-23H,11-12H2/t22-,23-/m0/s1
InChIKeyULGPNVANIRSCBR-GOTSBHOMSA-N
XLogP5.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2188916) is (3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(Oc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of (3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ULGPNVANIRSCBR-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H21NO3/c28-25-22-11-4-5-12-23(22)26(29)27(25)19-14-16-20(17-15-19)30-24-13-7-6-10-21(24)18-8-2-1-3-9-18/h1-10,13-17,22-23H,11-12H2/t22-,23-/m0/s1.
What are the key properties of (3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 395.46 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2188916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).