[4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate

C58H49F3N2O14 — CID 134240733

About [4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate

[4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate (PubChem CID 134240733) has the molecular formula C58H49F3N2O14 and a molecular weight of 1055.02 g/mol. Its IUPAC name is [4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate
• PubChem CID: 134240733
• Molecular Formula: C58H49F3N2O14
• Molecular Weight: 1055.02 g/mol
• Exact Mass: 1054.31
• IUPAC Name: [4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2c(-c3ccc(/C=N/N=C/c4ccc(F)cc4)o3)cc(OC(=O)c3ccc(OC(=O)c4ccc5cc(OCCCOC6CO6)ccc5c4)c(OC)c3)c(F)c2F)cc1
• InChI: InChI=1S/C58H49F3N2O14/c1-3-51(64)71-26-7-5-4-6-25-69-43-19-13-37(14-20-43)56(65)77-55-46(47-24-22-45(74-47)34-63-62-33-36-9-17-42(59)18-10-36)32-50(53(60)54(55)61)76-58(67)41-16-23-48(49(31-41)68-2)75-57(66)40-12-11-39-30-44(21-15-38(39)29-40)70-27-8-28-72-52-35-73-52/h3,9-24,29-34,52H,1,4-8,25-28,35H2,2H3/b62-33+,63-34+
• InChIKey: IPDZGRSXCZKHBC-AITMQRJTSA-N
• XLogP: 11.45
• TPSA: 192.51 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.02
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate?

The IUPAC name of [4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate (CID 134240733) is [4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate.

What is the SMILES notation for [4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate?

The canonical SMILES for [4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2c(-c3ccc(/C=N/N=C/c4ccc(F)cc4)o3)cc(OC(=O)c3ccc(OC(=O)c4ccc5cc(OCCCOC6CO6)ccc5c4)c(OC)c3)c(F)c2F)cc1.

What is the InChIKey of [4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate?

The InChIKey is IPDZGRSXCZKHBC-AITMQRJTSA-N. The full InChI is InChI=1S/C58H49F3N2O14/c1-3-51(64)71-26-7-5-4-6-25-69-43-19-13-37(14-20-43)56(65)77-55-46(47-24-22-45(74-47)34-63-62-33-36-9-17-42(59)18-10-36)32-50(53(60)54(55)61)76-58(67)41-16-23-48(49(31-41)68-2)75-57(66)40-12-11-39-30-44(21-15-38(39)29-40)70-27-8-28-72-52-35-73-52/h3,9-24,29-34,52H,1,4-8,25-28,35H2,2H3/b62-33+,63-34+.

What are the key properties of [4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate?

[4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate has a molecular weight of 1055.02 g/mol, XLogP of 11.45, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,3-difluoro-5-[5-[(E)-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]methyl]furan-2-yl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonyl-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 134240733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).