(3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione

About (3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione

(3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6637219) has the molecular formula C32H24ClFN2O3 and a molecular weight of 539.01 g/mol. Its IUPAC name is (3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name	(3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID	6637219
Molecular Formula	C32H24ClFN2O3
Molecular Weight	539.01 g/mol
Exact Mass	538.15
IUPAC Name	(3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione
SMILES	C=CC1=CC[C@H]2C(=O)N(Nc3ccc(F)cc3)C(=O)[C@@]2(c2ccc(Cl)cc2)[C@H]1c1c(O)ccc2ccccc12
InChI	InChI=1S/C32H24ClFN2O3/c1-2-19-7-17-26-30(38)36(35-24-15-13-23(34)14-16-24)31(39)32(26,21-9-11-22(33)12-10-21)29(19)28-25-6-4-3-5-20(25)8-18-27(28)37/h2-16,18,26,29,35,37H,1,17H2/t26-,29+,32+/m0/s1
InChIKey	RMIZTQCGUBUEAT-MRPJDYLLSA-N
XLogP	6.89
TPSA	69.64 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The IUPAC name of (3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6637219) is (3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione.

What is the SMILES notation for (3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The canonical SMILES for (3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CC[C@H]2C(=O)N(Nc3ccc(F)cc3)C(=O)[C@@]2(c2ccc(Cl)cc2)[C@H]1c1c(O)ccc2ccccc12.

What is the InChIKey of (3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The InChIKey is RMIZTQCGUBUEAT-MRPJDYLLSA-N. The full InChI is InChI=1S/C32H24ClFN2O3/c1-2-19-7-17-26-30(38)36(35-24-15-13-23(34)14-16-24)31(39)32(26,21-9-11-22(33)12-10-21)29(19)28-25-6-4-3-5-20(25)8-18-27(28)37/h2-16,18,26,29,35,37H,1,17H2/t26-,29+,32+/m0/s1.

What are the key properties of (3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione?

(3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 539.01 g/mol, XLogP of 6.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6637219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).