[4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane

C47H34N2O8 — CID 163389058

About [4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane

[4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane (PubChem CID 163389058) has the molecular formula C47H34N2O8 and a molecular weight of 754.79 g/mol. Its IUPAC name is [4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane.

Molecular Properties

• Compound Name: [4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane
• PubChem CID: 163389058
• Molecular Formula: C47H34N2O8
• Molecular Weight: 754.79 g/mol
• Exact Mass: 754.23
• IUPAC Name: [4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane
• SMILES: CCC.CN1C(=O)c2ccc(C(=O)Oc3ccc(C4(c5ccc(OC(=O)c6ccc7c(c6)C(=O)NC7=O)cc5)c5ccccc5-c5ccccc54)cc3)cc2C1=O
• InChI: InChI=1S/C44H26N2O8.C3H8/c1-46-40(49)33-21-11-25(23-35(33)41(46)50)43(52)54-29-18-14-27(15-19-29)44(36-8-4-2-6-30(36)31-7-3-5-9-37(31)44)26-12-16-28(17-13-26)53-42(51)24-10-20-32-34(22-24)39(48)45-38(32)47;1-3-2/h2-23H,1H3,(H,45,47,48);3H2,1-2H3
• InChIKey: KXHKDRBEXVNJDN-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.79
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane?

The IUPAC name of [4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane (CID 163389058) is [4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane.

What is the SMILES notation for [4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane?

The canonical SMILES for [4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane is CCC.CN1C(=O)c2ccc(C(=O)Oc3ccc(C4(c5ccc(OC(=O)c6ccc7c(c6)C(=O)NC7=O)cc5)c5ccccc5-c5ccccc54)cc3)cc2C1=O.

What is the InChIKey of [4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane?

The InChIKey is KXHKDRBEXVNJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O8.C3H8/c1-46-40(49)33-21-11-25(23-35(33)41(46)50)43(52)54-29-18-14-27(15-19-29)44(36-8-4-2-6-30(36)31-7-3-5-9-37(31)44)26-12-16-28(17-13-26)53-42(51)24-10-20-32-34(22-24)39(48)45-38(32)47;1-3-2/h2-23H,1H3,(H,45,47,48);3H2,1-2H3.

What are the key properties of [4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane?

[4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane has a molecular weight of 754.79 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[9-[4-(1,3-dioxoisoindole-5-carbonyl)oxyphenyl]fluoren-9-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate;propane is sourced from PubChem (CID 163389058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).