[4-[(1E,8E)-5-[(4-aminophenyl)methyl]-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

C48H41F6NO12 — CID 175175955

About [4-[(1E,8E)-5-[(4-aminophenyl)methyl]-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-[(1E,8E)-5-[(4-aminophenyl)methyl]-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 175175955) has the molecular formula C48H41F6NO12 and a molecular weight of 937.84 g/mol. Its IUPAC name is [4-[(1E,8E)-5-[(4-aminophenyl)methyl]-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-[(1E,8E)-5-[(4-aminophenyl)methyl]-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: 175175955
• Molecular Formula: C48H41F6NO12
• Molecular Weight: 937.84 g/mol
• Exact Mass: 937.25
• IUPAC Name: [4-[(1E,8E)-5-[(4-aminophenyl)methyl]-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=C/C(=O)CC(Cc3ccc(N)cc3)C(O)(O)C(=O)/C=C/c3ccc(OC(=O)c4ccc(OCC(F)(F)F)c(OC)c4)cc3)cc2)ccc1OCC(F)(F)F
• InChI: InChI=1S/C48H41F6NO12/c1-62-41-24-32(11-20-39(41)64-27-46(49,50)51)44(58)66-37-16-6-29(7-17-37)5-15-36(56)26-34(23-31-3-13-35(55)14-4-31)48(60,61)43(57)22-10-30-8-18-38(19-9-30)67-45(59)33-12-21-40(42(25-33)63-2)65-28-47(52,53)54/h3-22,24-25,34,60-61H,23,26-28,55H2,1-2H3/b15-5+,22-10+
• InChIKey: GYLUPVOPGSXCIB-GQBGMFAXSA-N
• XLogP: 8.40
• TPSA: 190.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.84
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', '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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,8E)-5-[(4-aminophenyl)methyl]-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-[(1E,8E)-5-[(4-aminophenyl)methyl]-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 175175955) is [4-[(1E,8E)-5-[(4-aminophenyl)methyl]-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-[(1E,8E)-5-[(4-aminophenyl)methyl]-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-[(1E,8E)-5-[(4-aminophenyl)methyl]-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=C/C(=O)CC(Cc3ccc(N)cc3)C(O)(O)C(=O)/C=C/c3ccc(OC(=O)c4ccc(OCC(F)(F)F)c(OC)c4)cc3)cc2)ccc1OCC(F)(F)F.

What is the InChIKey of [4-[(1E,8E)-5-[(4-aminophenyl)methyl]-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 GYLUPVOPGSXCIB-GQBGMFAXSA-N. The full InChI is InChI=1S/C48H41F6NO12/c1-62-41-24-32(11-20-39(41)64-27-46(49,50)51)44(58)66-37-16-6-29(7-17-37)5-15-36(56)26-34(23-31-3-13-35(55)14-4-31)48(60,61)43(57)22-10-30-8-18-38(19-9-30)67-45(59)33-12-21-40(42(25-33)63-2)65-28-47(52,53)54/h3-22,24-25,34,60-61H,23,26-28,55H2,1-2H3/b15-5+,22-10+.

What are the key properties of [4-[(1E,8E)-5-[(4-aminophenyl)methyl]-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-[(1E,8E)-5-[(4-aminophenyl)methyl]-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 937.84 g/mol, XLogP of 8.40, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,8E)-5-[(4-aminophenyl)methyl]-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 175175955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).