[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate

C45H45F3N2O9S — CID 87281137

IUPAC[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
SMILESCOCCOc1ccccc1/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CC(COC(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C45H45F3N2O9S/c1-26(2)57-25-32(59-60(53,54)45(46,47)48)24-50-39-17-16-31(42(49-58-30(6)51)35-14-10-11-15-40(35)56-19-18-55-7)22-36(39)37-23-38(33-12-8-9-13-34(33)43(37)50)44(52)41-28(4)20-27(3)21-29(41)5/h8-17,20-23,26,32H,18-19,24-25H2,1-7H3/b49-42+
InChIKeyQVVXAVZRLZCUIN-FDNUZANISA-N
MW846.92 g/mol
LogP9.10
Rot. Bonds16

About [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate

[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate (PubChem CID 87281137) has the molecular formula C45H45F3N2O9S and a molecular weight of 846.92 g/mol. Its IUPAC name is [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
PubChem CID87281137
Molecular FormulaC45H45F3N2O9S
Molecular Weight846.92 g/mol
Exact Mass846.28
IUPAC Name[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
SMILESCOCCOc1ccccc1/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CC(COC(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C45H45F3N2O9S/c1-26(2)57-25-32(59-60(53,54)45(46,47)48)24-50-39-17-16-31(42(49-58-30(6)51)35-14-10-11-15-40(35)56-19-18-55-7)22-36(39)37-23-38(33-12-8-9-13-34(33)43(37)50)44(52)41-28(4)20-27(3)21-29(41)5/h8-17,20-23,26,32H,18-19,24-25H2,1-7H3/b49-42+
InChIKeyQVVXAVZRLZCUIN-FDNUZANISA-N
XLogP9.10
TPSA131.72 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.92
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]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)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
The IUPAC name of [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate (CID 87281137) is [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate is COCCOc1ccccc1/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CC(COC(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
The InChIKey is QVVXAVZRLZCUIN-FDNUZANISA-N. The full InChI is InChI=1S/C45H45F3N2O9S/c1-26(2)57-25-32(59-60(53,54)45(46,47)48)24-50-39-17-16-31(42(49-58-30(6)51)35-14-10-11-15-40(35)56-19-18-55-7)22-36(39)37-23-38(33-12-8-9-13-34(33)43(37)50)44(52)41-28(4)20-27(3)21-29(41)5/h8-17,20-23,26,32H,18-19,24-25H2,1-7H3/b49-42+.
What are the key properties of [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate has a molecular weight of 846.92 g/mol, XLogP of 9.10, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate is sourced from PubChem (CID 87281137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).