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

C33H25BF4N2O6 — CID 20997937

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

[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate (PubChem CID 20997937) has the molecular formula C33H25BF4N2O6 and a molecular weight of 632.38 g/mol. Its IUPAC name is [4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate.

Molecular Properties

• Compound Name: [4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate
• PubChem CID: 20997937
• Molecular Formula: C33H25BF4N2O6
• Molecular Weight: 632.38 g/mol
• Exact Mass: 632.17
• IUPAC Name: [4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate
• SMILES: COc1ccc(-c2c/c(=[NH+]\c3ccc(OC(=O)CN4C(=O)c5ccccc5C4=O)cc3)c3cc(C)ccc3o2)cc1.F[B-](F)(F)F
• InChI: InChI=1S/C33H24N2O6.BF4/c1-20-7-16-29-27(17-20)28(18-30(41-29)21-8-12-23(39-2)13-9-21)34-22-10-14-24(15-11-22)40-31(36)19-35-32(37)25-5-3-4-6-26(25)33(35)38;2-1(3,4)5/h3-18H,19H2,1-2H3;/q;-1/p+1/b34-28+
• InChIKey: WLWZRPIDHOIBRL-RGEOXJBSSA-O
• XLogP: 5.23
• TPSA: 100.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.38
LogP ≤ 5	5.23
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-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate?

The IUPAC name of [4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate (CID 20997937) is [4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate.

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

The canonical SMILES for [4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate is COc1ccc(-c2c/c(=[NH+]\c3ccc(OC(=O)CN4C(=O)c5ccccc5C4=O)cc3)c3cc(C)ccc3o2)cc1.F[B-](F)(F)F.

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

The InChIKey is WLWZRPIDHOIBRL-RGEOXJBSSA-O. The full InChI is InChI=1S/C33H24N2O6.BF4/c1-20-7-16-29-27(17-20)28(18-30(41-29)21-8-12-23(39-2)13-9-21)34-22-10-14-24(15-11-22)40-31(36)19-35-32(37)25-5-3-4-6-26(25)33(35)38;2-1(3,4)5/h3-18H,19H2,1-2H3;/q;-1/p+1/b34-28+;.

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

[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate has a molecular weight of 632.38 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate is sourced from PubChem (CID 20997937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).