[(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C43H38Cl2F4N2O4 — CID 154041839

About [(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 154041839) has the molecular formula C43H38Cl2F4N2O4 and a molecular weight of 793.69 g/mol. Its IUPAC name is [(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
• PubChem CID: 154041839
• Molecular Formula: C43H38Cl2F4N2O4
• Molecular Weight: 793.69 g/mol
• Exact Mass: 792.21
• IUPAC Name: [(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
• SMILES: CCCCC(CC)Cn1c2ccc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc3c21
• InChI: InChI=1S/C43H38Cl2F4N2O4/c1-4-6-12-26(5-2)23-51-36-20-19-27(39(50-55-25(3)52)30-15-9-10-18-37(30)54-24-43(48,49)42(46)47)21-31(36)32-22-33(28-13-7-8-14-29(28)40(32)51)41(53)38-34(44)16-11-17-35(38)45/h7-11,13-22,26,42H,4-6,12,23-24H2,1-3H3/b50-39-
• InChIKey: GKXBZQMGHYFJBG-NCWJXMJBSA-N
• XLogP: 12.30
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.69
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?

The IUPAC name of [(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 154041839) is [(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

What is the SMILES notation for [(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?

The canonical SMILES for [(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc3c21.

What is the InChIKey of [(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?

The InChIKey is GKXBZQMGHYFJBG-NCWJXMJBSA-N. The full InChI is InChI=1S/C43H38Cl2F4N2O4/c1-4-6-12-26(5-2)23-51-36-20-19-27(39(50-55-25(3)52)30-15-9-10-18-37(30)54-24-43(48,49)42(46)47)21-31(36)32-22-33(28-13-7-8-14-29(28)40(32)51)41(53)38-34(44)16-11-17-35(38)45/h7-11,13-22,26,42H,4-6,12,23-24H2,1-3H3/b50-39-.

What are the key properties of [(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?

[(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 793.69 g/mol, XLogP of 12.30, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 154041839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).