[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate

C52H46N2O14 — CID 145317842

About [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate

[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 145317842) has the molecular formula C52H46N2O14 and a molecular weight of 922.94 g/mol. Its IUPAC name is [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

• Compound Name: [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate
• PubChem CID: 145317842
• Molecular Formula: C52H46N2O14
• Molecular Weight: 922.94 g/mol
• Exact Mass: 922.29
• IUPAC Name: [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate
• SMILES: C=CC(=O)OCC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)CC)cc3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1)OC(=O)CC
• InChI: InChI=1S/C52H46N2O14/c1-5-46(55)63-31-39(65-48(57)7-3)29-61-36-21-17-33(18-22-36)51(59)67-38-25-26-45(35(27-38)28-53-54-50-43-15-11-9-13-41(43)42-14-10-12-16-44(42)50)68-52(60)34-19-23-37(24-20-34)62-30-40(66-49(58)8-4)32-64-47(56)6-2/h5-6,9-28,39-40H,1-2,7-8,29-32H2,3-4H3/b53-28+
• InChIKey: UDMLLJYDBXWBJU-VCQVTPSWSA-N
• XLogP: 7.84
• TPSA: 200.98 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.94
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate?

The IUPAC name of [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate (CID 145317842) is [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate.

What is the SMILES notation for [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate?

The canonical SMILES for [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)CC)cc3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1)OC(=O)CC.

What is the InChIKey of [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate?

The InChIKey is UDMLLJYDBXWBJU-VCQVTPSWSA-N. The full InChI is InChI=1S/C52H46N2O14/c1-5-46(55)63-31-39(65-48(57)7-3)29-61-36-21-17-33(18-22-36)51(59)67-38-25-26-45(35(27-38)28-53-54-50-43-15-11-9-13-41(43)42-14-10-12-16-44(42)50)68-52(60)34-19-23-37(24-20-34)62-30-40(66-49(58)8-4)32-64-47(56)6-2/h5-6,9-28,39-40H,1-2,7-8,29-32H2,3-4H3/b53-28+.

What are the key properties of [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate?

[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 922.94 g/mol, XLogP of 7.84, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 145317842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).