[4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate

C47H40F6N2O12 — CID 173022344

About [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate

[4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 173022344) has the molecular formula C47H40F6N2O12 and a molecular weight of 938.83 g/mol. Its IUPAC name is [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

• Compound Name: [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
• PubChem CID: 173022344
• Molecular Formula: C47H40F6N2O12
• Molecular Weight: 938.83 g/mol
• Exact Mass: 938.25
• IUPAC Name: [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)c(OC)c4)cc3)cc2)ccc1OCC(F)(F)F
• InChI: InChI=1S/C47H40F6N2O12/c1-62-40-21-29(9-16-38(40)64-25-45(48,49)50)43(58)66-35-12-4-27(5-13-35)3-11-34(56)24-37(31-19-32(54)23-33(55)20-31)47(60,61)42(57)18-8-28-6-14-36(15-7-28)67-44(59)30-10-17-39(41(22-30)63-2)65-26-46(51,52)53/h3-23,37,60-61H,24-26,54-55H2,1-2H3
• InChIKey: ZIIYLVSWDCQAQP-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 216.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.83
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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': 'phenol_ester', '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-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate?

The IUPAC name of [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate (CID 173022344) is [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate.

What is the SMILES notation for [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate?

The canonical SMILES for [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)c(OC)c4)cc3)cc2)ccc1OCC(F)(F)F.

What is the InChIKey of [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate?

The InChIKey is ZIIYLVSWDCQAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F6N2O12/c1-62-40-21-29(9-16-38(40)64-25-45(48,49)50)43(58)66-35-12-4-27(5-13-35)3-11-34(56)24-37(31-19-32(54)23-33(55)20-31)47(60,61)42(57)18-8-28-6-14-36(15-7-28)67-44(59)30-10-17-39(41(22-30)63-2)65-26-46(51,52)53/h3-23,37,60-61H,24-26,54-55H2,1-2H3.

What are the key properties of [4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate?

[4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 938.83 g/mol, XLogP of 7.91, 19 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-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 173022344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).