[(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C46H46F4N2O4 — CID 88586916

IUPAC[(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(/C(=N/OC(C)=O)c3ccc(OCC(F)(F)C(F)F)cc3)c3ccccc3c21
InChIInChI=1S/C46H46F4N2O4/c1-7-9-12-31(8-2)25-52-40-20-17-33(44(54)41-28(4)21-27(3)22-29(41)5)23-37(40)39-24-38(35-13-10-11-14-36(35)43(39)52)42(51-56-30(6)53)32-15-18-34(19-16-32)55-26-46(49,50)45(47)48/h10-11,13-24,31,45H,7-9,12,25-26H2,1-6H3/b51-42+
InChIKeyYEPXMCADSUYLRJ-CFIUJQQCSA-N
MW766.88 g/mol
LogP11.92
Rot. Bonds15

About [(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 88586916) has the molecular formula C46H46F4N2O4 and a molecular weight of 766.88 g/mol. Its IUPAC name is [(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID88586916
Molecular FormulaC46H46F4N2O4
Molecular Weight766.88 g/mol
Exact Mass766.34
IUPAC Name[(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(/C(=N/OC(C)=O)c3ccc(OCC(F)(F)C(F)F)cc3)c3ccccc3c21
InChIInChI=1S/C46H46F4N2O4/c1-7-9-12-31(8-2)25-52-40-20-17-33(44(54)41-28(4)21-27(3)22-29(41)5)23-37(40)39-24-38(35-13-10-11-14-36(35)43(39)52)42(51-56-30(6)53)32-15-18-34(19-16-32)55-26-46(49,50)45(47)48/h10-11,13-24,31,45H,7-9,12,25-26H2,1-6H3/b51-42+
InChIKeyYEPXMCADSUYLRJ-CFIUJQQCSA-N
XLogP11.92
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.88
LogP ≤ 511.92
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)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(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)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 88586916) is [(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(/C(=N/OC(C)=O)c3ccc(OCC(F)(F)C(F)F)cc3)c3ccccc3c21.
What is the InChIKey of [(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is YEPXMCADSUYLRJ-CFIUJQQCSA-N. The full InChI is InChI=1S/C46H46F4N2O4/c1-7-9-12-31(8-2)25-52-40-20-17-33(44(54)41-28(4)21-27(3)22-29(41)5)23-37(40)39-24-38(35-13-10-11-14-36(35)43(39)52)42(51-56-30(6)53)32-15-18-34(19-16-32)55-26-46(49,50)45(47)48/h10-11,13-24,31,45H,7-9,12,25-26H2,1-6H3/b51-42+.
What are the key properties of [(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 766.88 g/mol, XLogP of 11.92, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[11-(2-ethylhexyl)-8-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-5-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 88586916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).