[4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C53H48F10N2O12 — CID 173076283

About [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 173076283) has the molecular formula C53H48F10N2O12 and a molecular weight of 1094.95 g/mol. Its IUPAC name is [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

Molecular Properties

• Compound Name: [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate
• PubChem CID: 173076283
• Molecular Formula: C53H48F10N2O12
• Molecular Weight: 1094.95 g/mol
• Exact Mass: 1094.30
• IUPAC Name: [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate
• SMILES: COc1cc(C(=O)Oc2ccc(C=CC(=O)CC(c3cc(N)cc(N)c3)C(O)(O)C(=O)C=Cc3ccc(OC(=O)c4ccc(OCCCC(F)(F)C(F)(F)F)c(OC)c4)cc3)cc2)ccc1OCCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C53H48F10N2O12/c1-72-44-27-33(11-18-42(44)74-23-3-21-49(54,55)52(58,59)60)47(68)76-39-14-6-31(7-15-39)5-13-38(66)30-41(35-25-36(64)29-37(65)26-35)51(70,71)46(67)20-10-32-8-16-40(17-9-32)77-48(69)34-12-19-43(45(28-34)73-2)75-24-4-22-50(56,57)53(61,62)63/h5-20,25-29,41,70-71H,3-4,21-24,30,64-65H2,1-2H3
• InChIKey: GIBINQZSCBSAEC-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 216.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.95
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The IUPAC name of [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 173076283) is [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

What is the SMILES notation for [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The canonical SMILES for [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate is COc1cc(C(=O)Oc2ccc(C=CC(=O)CC(c3cc(N)cc(N)c3)C(O)(O)C(=O)C=Cc3ccc(OC(=O)c4ccc(OCCCC(F)(F)C(F)(F)F)c(OC)c4)cc3)cc2)ccc1OCCCC(F)(F)C(F)(F)F.

What is the InChIKey of [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The InChIKey is GIBINQZSCBSAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48F10N2O12/c1-72-44-27-33(11-18-42(44)74-23-3-21-49(54,55)52(58,59)60)47(68)76-39-14-6-31(7-15-39)5-13-38(66)30-41(35-25-36(64)29-37(65)26-35)51(70,71)46(67)20-10-32-8-16-40(17-9-32)77-48(69)34-12-19-43(45(28-34)73-2)75-24-4-22-50(56,57)53(61,62)63/h5-20,25-29,41,70-71H,3-4,21-24,30,64-65H2,1-2H3.

What are the key properties of [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

[4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 1094.95 g/mol, XLogP of 10.74, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 173076283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).