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

C45H44F4N2O4 — CID 87281135

IUPAC[(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cccc3C)c3ccccc3c21
InChIInChI=1S/C45H44F4N2O4/c1-6-8-16-30(7-2)25-51-38-22-21-31(41(50-55-29(5)52)34-19-11-12-20-39(34)54-26-45(48,49)44(46)47)23-35(38)36-24-37(32-17-9-10-18-33(32)42(36)51)43(53)40-27(3)14-13-15-28(40)4/h9-15,17-24,30,44H,6-8,16,25-26H2,1-5H3/b50-41+
InChIKeyRCAAWAYYBJKTFT-HEEGGEDNSA-N
MW752.85 g/mol
LogP11.61
Rot. Bonds15

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

[(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 87281135) has the molecular formula C45H44F4N2O4 and a molecular weight of 752.85 g/mol. Its IUPAC name is [(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID87281135
Molecular FormulaC45H44F4N2O4
Molecular Weight752.85 g/mol
Exact Mass752.32
IUPAC Name[(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cccc3C)c3ccccc3c21
InChIInChI=1S/C45H44F4N2O4/c1-6-8-16-30(7-2)25-51-38-22-21-31(41(50-55-29(5)52)34-19-11-12-20-39(34)54-26-45(48,49)44(46)47)23-35(38)36-24-37(32-17-9-10-18-33(32)42(36)51)43(53)40-27(3)14-13-15-28(40)4/h9-15,17-24,30,44H,6-8,16,25-26H2,1-5H3/b50-41+
InChIKeyRCAAWAYYBJKTFT-HEEGGEDNSA-N
XLogP11.61
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.85
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 87281135) is [(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[[5-(2,6-dimethylbenzoyl)-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(C)cccc3C)c3ccccc3c21.
What is the InChIKey of [(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is RCAAWAYYBJKTFT-HEEGGEDNSA-N. The full InChI is InChI=1S/C45H44F4N2O4/c1-6-8-16-30(7-2)25-51-38-22-21-31(41(50-55-29(5)52)34-19-11-12-20-39(34)54-26-45(48,49)44(46)47)23-35(38)36-24-37(32-17-9-10-18-33(32)42(36)51)43(53)40-27(3)14-13-15-28(40)4/h9-15,17-24,30,44H,6-8,16,25-26H2,1-5H3/b50-41+.
What are the key properties of [(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 752.85 g/mol, XLogP of 11.61, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 87281135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).