5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C26H26N2O3 — CID 3351798

IUPAC5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(CNc3ccc(Oc4ccc5ccccc5c4)cc3)C(=O)C2C1
InChIInChI=1S/C26H26N2O3/c1-17-6-13-23-24(14-17)26(30)28(25(23)29)16-27-20-8-11-21(12-9-20)31-22-10-7-18-4-2-3-5-19(18)15-22/h2-5,7-12,15,17,23-24,27H,6,13-14,16H2,1H3
InChIKeyBWLZDFWYWRTESW-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.42
Rot. Bonds5

About 5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 3351798) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID3351798
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(CNc3ccc(Oc4ccc5ccccc5c4)cc3)C(=O)C2C1
InChIInChI=1S/C26H26N2O3/c1-17-6-13-23-24(14-17)26(30)28(25(23)29)16-27-20-8-11-21(12-9-20)31-22-10-7-18-4-2-3-5-19(18)15-22/h2-5,7-12,15,17,23-24,27H,6,13-14,16H2,1H3
InChIKeyBWLZDFWYWRTESW-UHFFFAOYSA-N
XLogP5.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 3351798) is 5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(CNc3ccc(Oc4ccc5ccccc5c4)cc3)C(=O)C2C1.
What is the InChIKey of 5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is BWLZDFWYWRTESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-17-6-13-23-24(14-17)26(30)28(25(23)29)16-27-20-8-11-21(12-9-20)31-22-10-7-18-4-2-3-5-19(18)15-22/h2-5,7-12,15,17,23-24,27H,6,13-14,16H2,1H3.
What are the key properties of 5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 414.51 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 3351798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).