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

C34H27BF4N2O5 — CID 20997875

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

[4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-(6-methyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate (PubChem CID 20997875) has the molecular formula C34H27BF4N2O5 and a molecular weight of 630.40 g/mol. Its IUPAC name is [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-(6-methyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate.

Molecular Properties

• Compound Name: [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-(6-methyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate
• PubChem CID: 20997875
• Molecular Formula: C34H27BF4N2O5
• Molecular Weight: 630.40 g/mol
• Exact Mass: 630.19
• IUPAC Name: [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-(6-methyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate
• SMILES: Cc1ccc2oc(-c3ccccc3)c/c(=[NH+]\c3ccc(OC(=O)CCCN4C(=O)c5ccccc5C4=O)cc3)c2c1.F[B-](F)(F)F
• InChI: InChI=1S/C34H26N2O5.BF4/c1-22-13-18-30-28(20-22)29(21-31(41-30)23-8-3-2-4-9-23)35-24-14-16-25(17-15-24)40-32(37)12-7-19-36-33(38)26-10-5-6-11-27(26)34(36)39;2-1(3,4)5/h2-6,8-11,13-18,20-21H,7,12,19H2,1H3;/q;-1/p+1/b35-29+
• InChIKey: OVWZLKHCBLNWJI-LQUFLZKLSA-O
• XLogP: 6.00
• TPSA: 90.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.40
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-(6-methyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate?

The IUPAC name of [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-(6-methyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate (CID 20997875) is [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-(6-methyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate.

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

The canonical SMILES for [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-(6-methyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate is Cc1ccc2oc(-c3ccccc3)c/c(=[NH+]\c3ccc(OC(=O)CCCN4C(=O)c5ccccc5C4=O)cc3)c2c1.F[B-](F)(F)F.

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

The InChIKey is OVWZLKHCBLNWJI-LQUFLZKLSA-O. The full InChI is InChI=1S/C34H26N2O5.BF4/c1-22-13-18-30-28(20-22)29(21-31(41-30)23-8-3-2-4-9-23)35-24-14-16-25(17-15-24)40-32(37)12-7-19-36-33(38)26-10-5-6-11-27(26)34(36)39;2-1(3,4)5/h2-6,8-11,13-18,20-21H,7,12,19H2,1H3;/q;-1/p+1/b35-29+;.

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

[4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-(6-methyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate has a molecular weight of 630.40 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-(6-methyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate is sourced from PubChem (CID 20997875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).