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

C42H40F3N3O7S — CID 87281136

IUPAC[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-(trifluoromethylsulfonylamino)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)c3ccccc3c1n2CCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C42H40F3N3O7S/c1-25-21-26(2)38(27(3)22-25)41(50)35-24-34-33-23-29(39(47-55-28(4)49)32-13-8-9-14-37(32)54-20-19-53-5)15-16-36(33)48(40(34)31-12-7-6-11-30(31)35)18-10-17-46-56(51,52)42(43,44)45/h6-9,11-16,21-24,46H,10,17-20H2,1-5H3/b47-39+
InChIKeyGXCITOWDQBNQBC-XUVIPLOZSA-N
MW787.86 g/mol
LogP8.27
Rot. Bonds14

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

[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-(trifluoromethylsulfonylamino)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate (PubChem CID 87281136) has the molecular formula C42H40F3N3O7S and a molecular weight of 787.86 g/mol. Its IUPAC name is [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-(trifluoromethylsulfonylamino)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-(trifluoromethylsulfonylamino)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
PubChem CID87281136
Molecular FormulaC42H40F3N3O7S
Molecular Weight787.86 g/mol
Exact Mass787.25
IUPAC Name[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-(trifluoromethylsulfonylamino)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)c3ccccc3c1n2CCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C42H40F3N3O7S/c1-25-21-26(2)38(27(3)22-25)41(50)35-24-34-33-23-29(39(47-55-28(4)49)32-13-8-9-14-37(32)54-20-19-53-5)15-16-36(33)48(40(34)31-12-7-6-11-30(31)35)18-10-17-46-56(51,52)42(43,44)45/h6-9,11-16,21-24,46H,10,17-20H2,1-5H3/b47-39+
InChIKeyGXCITOWDQBNQBC-XUVIPLOZSA-N
XLogP8.27
TPSA125.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.86
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-(trifluoromethylsulfonylamino)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-(trifluoromethylsulfonylamino)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate (CID 87281136) is [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-(trifluoromethylsulfonylamino)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-(trifluoromethylsulfonylamino)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-(trifluoromethylsulfonylamino)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)c3ccccc3c1n2CCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-(trifluoromethylsulfonylamino)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
The InChIKey is GXCITOWDQBNQBC-XUVIPLOZSA-N. The full InChI is InChI=1S/C42H40F3N3O7S/c1-25-21-26(2)38(27(3)22-25)41(50)35-24-34-33-23-29(39(47-55-28(4)49)32-13-8-9-14-37(32)54-20-19-53-5)15-16-36(33)48(40(34)31-12-7-6-11-30(31)35)18-10-17-46-56(51,52)42(43,44)45/h6-9,11-16,21-24,46H,10,17-20H2,1-5H3/b47-39+.
What are the key properties of [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-(trifluoromethylsulfonylamino)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-(trifluoromethylsulfonylamino)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate has a molecular weight of 787.86 g/mol, XLogP of 8.27, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-(trifluoromethylsulfonylamino)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate is sourced from PubChem (CID 87281136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).