[4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C35H31F5N2O5 — CID 142696030

About [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 142696030) has the molecular formula C35H31F5N2O5 and a molecular weight of 654.63 g/mol. Its IUPAC name is [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate
• PubChem CID: 142696030
• Molecular Formula: C35H31F5N2O5
• Molecular Weight: 654.63 g/mol
• Exact Mass: 654.22
• IUPAC Name: [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate
• SMILES: COc1cc(C(=O)Oc2ccc(/C=C/C(=O)c3c(N)ccc(-c4ccc(N)cc4)c3C)cc2)ccc1OCCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C35H31F5N2O5/c1-21-27(23-7-10-25(41)11-8-23)14-15-28(42)32(21)29(43)16-6-22-4-12-26(13-5-22)47-33(44)24-9-17-30(31(20-24)45-2)46-19-3-18-34(36,37)35(38,39)40/h4-17,20H,3,18-19,41-42H2,1-2H3/b16-6+
• InChIKey: QINYXTHFUXMVTD-OMCISZLKSA-N
• XLogP: 8.31
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.63
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The IUPAC name of [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 142696030) is [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

What is the SMILES notation for [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The canonical SMILES for [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate is COc1cc(C(=O)Oc2ccc(/C=C/C(=O)c3c(N)ccc(-c4ccc(N)cc4)c3C)cc2)ccc1OCCCC(F)(F)C(F)(F)F.

What is the InChIKey of [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The InChIKey is QINYXTHFUXMVTD-OMCISZLKSA-N. The full InChI is InChI=1S/C35H31F5N2O5/c1-21-27(23-7-10-25(41)11-8-23)14-15-28(42)32(21)29(43)16-6-22-4-12-26(13-5-22)47-33(44)24-9-17-30(31(20-24)45-2)46-19-3-18-34(36,37)35(38,39)40/h4-17,20H,3,18-19,41-42H2,1-2H3/b16-6+.

What are the key properties of [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

[4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 654.63 g/mol, XLogP of 8.31, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 142696030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).