(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

C30H26ClNO4 — CID 6637296

IUPAC(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CC[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]2(c2ccccc2)[C@H]1c1ccccc1OCCO
InChIInChI=1S/C30H26ClNO4/c1-2-20-15-16-25-28(34)32(23-12-8-11-22(31)19-23)29(35)30(25,21-9-4-3-5-10-21)27(20)24-13-6-7-14-26(24)36-18-17-33/h2-15,19,25,27,33H,1,16-18H2/t25-,27+,30+/m0/s1
InChIKeyHUZNWKIZYDCNHD-UJCCJREASA-N
MW499.99 g/mol
LogP5.44
Rot. Bonds7

About (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6637296) has the molecular formula C30H26ClNO4 and a molecular weight of 499.99 g/mol. Its IUPAC name is (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID6637296
Molecular FormulaC30H26ClNO4
Molecular Weight499.99 g/mol
Exact Mass499.16
IUPAC Name(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CC[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]2(c2ccccc2)[C@H]1c1ccccc1OCCO
InChIInChI=1S/C30H26ClNO4/c1-2-20-15-16-25-28(34)32(23-12-8-11-22(31)19-23)29(35)30(25,21-9-4-3-5-10-21)27(20)24-13-6-7-14-26(24)36-18-17-33/h2-15,19,25,27,33H,1,16-18H2/t25-,27+,30+/m0/s1
InChIKeyHUZNWKIZYDCNHD-UJCCJREASA-N
XLogP5.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.99
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6637296) is (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CC[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]2(c2ccccc2)[C@H]1c1ccccc1OCCO.
What is the InChIKey of (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is HUZNWKIZYDCNHD-UJCCJREASA-N. The full InChI is InChI=1S/C30H26ClNO4/c1-2-20-15-16-25-28(34)32(23-12-8-11-22(31)19-23)29(35)30(25,21-9-4-3-5-10-21)27(20)24-13-6-7-14-26(24)36-18-17-33/h2-15,19,25,27,33H,1,16-18H2/t25-,27+,30+/m0/s1.
What are the key properties of (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 499.99 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6637296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).