2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one

C21H25NO3 — CID 137382852

IUPAC2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one
SMILESCOC1=CC=C(COc2cccc3c2CN(C(C)(C)C)C3=O)CC=C1
InChIInChI=1S/C21H25NO3/c1-21(2,3)22-13-18-17(20(22)23)9-6-10-19(18)25-14-15-7-5-8-16(24-4)12-11-15/h5-6,8-12H,7,13-14H2,1-4H3
InChIKeyLPNMYILHIJYTNJ-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.24
Rot. Bonds4

About 2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one

2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one (PubChem CID 137382852) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one
PubChem CID137382852
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one
SMILESCOC1=CC=C(COc2cccc3c2CN(C(C)(C)C)C3=O)CC=C1
InChIInChI=1S/C21H25NO3/c1-21(2,3)22-13-18-17(20(22)23)9-6-10-19(18)25-14-15-7-5-8-16(24-4)12-11-15/h5-6,8-12H,7,13-14H2,1-4H3
InChIKeyLPNMYILHIJYTNJ-UHFFFAOYSA-N
XLogP4.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one 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 2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one (CID 137382852) is 2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one is COC1=CC=C(COc2cccc3c2CN(C(C)(C)C)C3=O)CC=C1.
What is the InChIKey of 2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one?
The InChIKey is LPNMYILHIJYTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)22-13-18-17(20(22)23)9-6-10-19(18)25-14-15-7-5-8-16(24-4)12-11-15/h5-6,8-12H,7,13-14H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one?
2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one has a molecular weight of 339.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 137382852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).