2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one

C21H19F2N3O4 — CID 163450637

About 2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one

2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one (PubChem CID 163450637) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is 2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one
• PubChem CID: 163450637
• Molecular Formula: C21H19F2N3O4
• Molecular Weight: 415.40 g/mol
• Exact Mass: 415.13
• IUPAC Name: 2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one
• SMILES: COc1ccc2c(c1)C(=O)N(CC1(C#CC3=CC(F)=C(F)C(O)C3)NCNC1=O)C2
• InChI: InChI=1S/C21H19F2N3O4/c1-30-14-3-2-13-9-26(19(28)15(13)8-14)10-21(20(29)24-11-25-21)5-4-12-6-16(22)18(23)17(27)7-12/h2-3,6,8,17,25,27H,7,9-11H2,1H3,(H,24,29)
• InChIKey: BGHIAZFNXCUKKR-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.40
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?

The IUPAC name of 2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one (CID 163450637) is 2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one.

What is the SMILES notation for 2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?

The canonical SMILES for 2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one is COc1ccc2c(c1)C(=O)N(CC1(C#CC3=CC(F)=C(F)C(O)C3)NCNC1=O)C2.

What is the InChIKey of 2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?

The InChIKey is BGHIAZFNXCUKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-30-14-3-2-13-9-26(19(28)15(13)8-14)10-21(20(29)24-11-25-21)5-4-12-6-16(22)18(23)17(27)7-12/h2-3,6,8,17,25,27H,7,9-11H2,1H3,(H,24,29).

What are the key properties of 2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?

2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one has a molecular weight of 415.40 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(3,4-difluoro-5-hydroxycyclohexa-1,3-dien-1-yl)ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 163450637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).