[4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate

C35H29BF4N2O6 — CID 20997939

About [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate

[4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate (PubChem CID 20997939) has the molecular formula C35H29BF4N2O6 and a molecular weight of 660.43 g/mol. Its IUPAC name is [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate.

Molecular Properties

• Compound Name: [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate
• PubChem CID: 20997939
• Molecular Formula: C35H29BF4N2O6
• Molecular Weight: 660.43 g/mol
• Exact Mass: 660.21
• IUPAC Name: [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate
• SMILES: COc1ccc(-c2c/c(=[NH+]\c3ccc(OC(=O)CCCN4C(=O)c5ccccc5C4=O)cc3)c3cc(C)ccc3o2)cc1.F[B-](F)(F)F
• InChI: InChI=1S/C35H28N2O6.BF4/c1-22-9-18-31-29(20-22)30(21-32(43-31)23-10-14-25(41-2)15-11-23)36-24-12-16-26(17-13-24)42-33(38)8-5-19-37-34(39)27-6-3-4-7-28(27)35(37)40;2-1(3,4)5/h3-4,6-7,9-18,20-21H,5,8,19H2,1-2H3;/q;-1/p+1/b36-30+
• InChIKey: VCDIFORRQMAIBW-GDAXRJMASA-O
• XLogP: 6.01
• TPSA: 100.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.43
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate?

The IUPAC name of [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate (CID 20997939) is [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate.

What is the SMILES notation for [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate?

The canonical SMILES for [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate is COc1ccc(-c2c/c(=[NH+]\c3ccc(OC(=O)CCCN4C(=O)c5ccccc5C4=O)cc3)c3cc(C)ccc3o2)cc1.F[B-](F)(F)F.

What is the InChIKey of [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate?

The InChIKey is VCDIFORRQMAIBW-GDAXRJMASA-O. The full InChI is InChI=1S/C35H28N2O6.BF4/c1-22-9-18-31-29(20-22)30(21-32(43-31)23-10-14-25(41-2)15-11-23)36-24-12-16-26(17-13-24)42-33(38)8-5-19-37-34(39)27-6-3-4-7-28(27)35(37)40;2-1(3,4)5/h3-4,6-7,9-18,20-21H,5,8,19H2,1-2H3;/q;-1/p+1/b36-30+;.

What are the key properties of [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate?

[4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate has a molecular weight of 660.43 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate is sourced from PubChem (CID 20997939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).