2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile

C31H28FN3O4 — CID 142672701

About 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile

2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 142672701) has the molecular formula C31H28FN3O4 and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile
• PubChem CID: 142672701
• Molecular Formula: C31H28FN3O4
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile
• SMILES: CC(C)C(C1=C(C#N)C=CC(=O)C1CC1=COc2cc(F)ccc2C1)N1CCN=C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H28FN3O4/c1-18(2)30(35-10-9-34-31(35)21-5-8-26-28(13-21)39-17-38-26)29-22(15-33)4-7-25(36)24(29)12-19-11-20-3-6-23(32)14-27(20)37-16-19/h3-8,13-14,16,18,24,30H,9-12,17H2,1-2H3
• InChIKey: SETDIELNOBFONI-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 84.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile?

The IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile (CID 142672701) is 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile.

What is the SMILES notation for 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile?

The canonical SMILES for 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile is CC(C)C(C1=C(C#N)C=CC(=O)C1CC1=COc2cc(F)ccc2C1)N1CCN=C1c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile?

The InChIKey is SETDIELNOBFONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O4/c1-18(2)30(35-10-9-34-31(35)21-5-8-26-28(13-21)39-17-38-26)29-22(15-33)4-7-25(36)24(29)12-19-11-20-3-6-23(32)14-27(20)37-16-19/h3-8,13-14,16,18,24,30H,9-12,17H2,1-2H3.

What are the key properties of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile?

2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 525.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-3-[(7-fluoro-4H-chromen-3-yl)methyl]-4-oxocyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 142672701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).