(3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C20H16ClNO3 — CID 51386684

IUPAC(3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(-c3ccc(Cl)cc3)cc1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C20H16ClNO3/c21-13-5-1-11(2-6-13)12-3-7-14(8-4-12)22-19(23)17-15-9-10-16(25-15)18(17)20(22)24/h1-8,15-18H,9-10H2/t15-,16+,17-,18+
InChIKeyLEPVIPKQUPMKIJ-USTZCAOPSA-N
MW353.81 g/mol
LogP3.67
Rot. Bonds2

About (3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 51386684) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID51386684
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name(3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(-c3ccc(Cl)cc3)cc1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C20H16ClNO3/c21-13-5-1-11(2-6-13)12-3-7-14(8-4-12)22-19(23)17-15-9-10-16(25-15)18(17)20(22)24/h1-8,15-18H,9-10H2/t15-,16+,17-,18+
InChIKeyLEPVIPKQUPMKIJ-USTZCAOPSA-N
XLogP3.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 51386684) is (3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(-c3ccc(Cl)cc3)cc1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is LEPVIPKQUPMKIJ-USTZCAOPSA-N. The full InChI is InChI=1S/C20H16ClNO3/c21-13-5-1-11(2-6-13)12-3-7-14(8-4-12)22-19(23)17-15-9-10-16(25-15)18(17)20(22)24/h1-8,15-18H,9-10H2/t15-,16+,17-,18+.
What are the key properties of (3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 353.81 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 51386684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).