[(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate

C37H38F3N3O5 — CID 130327054

About [(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate

[(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate (PubChem CID 130327054) has the molecular formula C37H38F3N3O5 and a molecular weight of 661.72 g/mol. Its IUPAC name is [(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate
• PubChem CID: 130327054
• Molecular Formula: C37H38F3N3O5
• Molecular Weight: 661.72 g/mol
• Exact Mass: 661.28
• IUPAC Name: [(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate
• SMILES: CCCCC(CC)Cn1c2ccc([N+](=O)[O-])cc2c2cc(/C(=N/OC(C)=O)c3ccc(OCC(F)(F)C(C)F)cc3)c3ccccc3c21
• InChI: InChI=1S/C37H38F3N3O5/c1-5-7-10-25(6-2)21-42-34-18-15-27(43(45)46)19-31(34)33-20-32(29-11-8-9-12-30(29)36(33)42)35(41-48-24(4)44)26-13-16-28(17-14-26)47-22-37(39,40)23(3)38/h8-9,11-20,23,25H,5-7,10,21-22H2,1-4H3/b41-35+
• InChIKey: BPPZIYOSLUZDKL-IFEQKJQJSA-N
• XLogP: 9.76
• TPSA: 95.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.72
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate?

The IUPAC name of [(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate (CID 130327054) is [(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate.

What is the SMILES notation for [(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate?

The canonical SMILES for [(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc([N+](=O)[O-])cc2c2cc(/C(=N/OC(C)=O)c3ccc(OCC(F)(F)C(C)F)cc3)c3ccccc3c21.

What is the InChIKey of [(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate?

The InChIKey is BPPZIYOSLUZDKL-IFEQKJQJSA-N. The full InChI is InChI=1S/C37H38F3N3O5/c1-5-7-10-25(6-2)21-42-34-18-15-27(43(45)46)19-31(34)33-20-32(29-11-8-9-12-30(29)36(33)42)35(41-48-24(4)44)26-13-16-28(17-14-26)47-22-37(39,40)23(3)38/h8-9,11-20,23,25H,5-7,10,21-22H2,1-4H3/b41-35+.

What are the key properties of [(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate?

[(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate has a molecular weight of 661.72 g/mol, XLogP of 9.76, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 130327054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).