4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol

C43H48F3NO3S — CID 88967914

About 4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol

4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol (PubChem CID 88967914) has the molecular formula C43H48F3NO3S and a molecular weight of 715.92 g/mol. Its IUPAC name is 4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol.

Molecular Properties

• Compound Name: 4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol
• PubChem CID: 88967914
• Molecular Formula: C43H48F3NO3S
• Molecular Weight: 715.92 g/mol
• Exact Mass: 715.33
• IUPAC Name: 4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol
• SMILES: CCCCN(CCCCO)c1ccc(/C=C/c2ccc(/C=C/C(=C(\C)C(OC(F)(F)F)=C(C)C)c3ccccc3)s2)c(OCc2ccccc2)c1
• InChI: InChI=1S/C43H48F3NO3S/c1-5-6-27-47(28-13-14-29-48)37-21-19-36(41(30-37)49-31-34-15-9-7-10-16-34)20-22-38-23-24-39(51-38)25-26-40(35-17-11-8-12-18-35)33(4)42(32(2)3)50-43(44,45)46/h7-12,15-26,30,48H,5-6,13-14,27-29,31H2,1-4H3/b22-20+,26-25+,40-33-
• InChIKey: WKRHPIMNBCPTDR-ZIPZVSRKSA-N
• XLogP: 12.19
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.92
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol?

The IUPAC name of 4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol (CID 88967914) is 4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol.

What is the SMILES notation for 4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol?

The canonical SMILES for 4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol is CCCCN(CCCCO)c1ccc(/C=C/c2ccc(/C=C/C(=C(\C)C(OC(F)(F)F)=C(C)C)c3ccccc3)s2)c(OCc2ccccc2)c1.

What is the InChIKey of 4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol?

The InChIKey is WKRHPIMNBCPTDR-ZIPZVSRKSA-N. The full InChI is InChI=1S/C43H48F3NO3S/c1-5-6-27-47(28-13-14-29-48)37-21-19-36(41(30-37)49-31-34-15-9-7-10-16-34)20-22-38-23-24-39(51-38)25-26-40(35-17-11-8-12-18-35)33(4)42(32(2)3)50-43(44,45)46/h7-12,15-26,30,48H,5-6,13-14,27-29,31H2,1-4H3/b22-20+,26-25+,40-33-.

What are the key properties of 4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol?

4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol has a molecular weight of 715.92 g/mol, XLogP of 12.19, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol is sourced from PubChem (CID 88967914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).