[4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate

C46H49F3N2O8 — CID 154498641

IUPAC[4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate
SMILESCC(C)c1cc(N2C(=O)C3CC4CC(=O)N(C(C)(C)C)C(=O)C4C3C2=O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(CCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C46H49F3N2O8/c1-27(2)35-26-33(50-41(54)36-24-32-25-37(52)51(45(3,4)5)43(56)39(32)40(36)42(50)55)17-16-30(35)21-23-58-38(53)20-13-29-11-18-34(19-12-29)59-44(57)31-14-9-28(10-15-31)8-6-7-22-46(47,48)49/h9-20,26-27,32,36,39-40H,6-8,21-25H2,1-5H3/b20-13+
InChIKeyICYUBBOYNCEUJI-DEDYPNTBSA-N
MW814.90 g/mol
LogP8.40
Rot. Bonds13

About [4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate

[4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate (PubChem CID 154498641) has the molecular formula C46H49F3N2O8 and a molecular weight of 814.90 g/mol. Its IUPAC name is [4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate
PubChem CID154498641
Molecular FormulaC46H49F3N2O8
Molecular Weight814.90 g/mol
Exact Mass814.34
IUPAC Name[4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate
SMILESCC(C)c1cc(N2C(=O)C3CC4CC(=O)N(C(C)(C)C)C(=O)C4C3C2=O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(CCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C46H49F3N2O8/c1-27(2)35-26-33(50-41(54)36-24-32-25-37(52)51(45(3,4)5)43(56)39(32)40(36)42(50)55)17-16-30(35)21-23-58-38(53)20-13-29-11-18-34(19-12-29)59-44(57)31-14-9-28(10-15-31)8-6-7-22-46(47,48)49/h9-20,26-27,32,36,39-40H,6-8,21-25H2,1-5H3/b20-13+
InChIKeyICYUBBOYNCEUJI-DEDYPNTBSA-N
XLogP8.40
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.90
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate?
The IUPAC name of [4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate (CID 154498641) is [4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate.
What is the SMILES notation for [4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate?
The canonical SMILES for [4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate is CC(C)c1cc(N2C(=O)C3CC4CC(=O)N(C(C)(C)C)C(=O)C4C3C2=O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(CCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate?
The InChIKey is ICYUBBOYNCEUJI-DEDYPNTBSA-N. The full InChI is InChI=1S/C46H49F3N2O8/c1-27(2)35-26-33(50-41(54)36-24-32-25-37(52)51(45(3,4)5)43(56)39(32)40(36)42(50)55)17-16-30(35)21-23-58-38(53)20-13-29-11-18-34(19-12-29)59-44(57)31-14-9-28(10-15-31)8-6-7-22-46(47,48)49/h9-20,26-27,32,36,39-40H,6-8,21-25H2,1-5H3/b20-13+.
What are the key properties of [4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate?
[4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate has a molecular weight of 814.90 g/mol, XLogP of 8.40, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-[4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)-2-propan-2-ylphenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate is sourced from PubChem (CID 154498641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).