6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate

C41H37F3N2O11 — CID 58193576

IUPAC6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)OCCCCCCOC(=O)c1cccc(N2C(=O)C3C4C(=O)NC(=O)C4C3C2=O)c1
InChIInChI=1S/C41H37F3N2O11/c42-41(43,44)19-6-22-54-28-16-12-25(13-17-28)40(53)57-29-14-9-24(10-15-29)11-18-30(47)55-20-3-1-2-4-21-56-39(52)26-7-5-8-27(23-26)46-37(50)33-31-32(34(33)38(46)51)36(49)45-35(31)48/h5,7-18,23,31-34H,1-4,6,19-22H2,(H,45,48,49)/b18-11+
InChIKeyGWCWJQLGXAWVSD-WOJGMQOQSA-N
MW790.74 g/mol
LogP5.61
Rot. Bonds17

About 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate

6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate (PubChem CID 58193576) has the molecular formula C41H37F3N2O11 and a molecular weight of 790.74 g/mol. Its IUPAC name is 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate.

Molecular Properties

Compound Name6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate
PubChem CID58193576
Molecular FormulaC41H37F3N2O11
Molecular Weight790.74 g/mol
Exact Mass790.23
IUPAC Name6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)OCCCCCCOC(=O)c1cccc(N2C(=O)C3C4C(=O)NC(=O)C4C3C2=O)c1
InChIInChI=1S/C41H37F3N2O11/c42-41(43,44)19-6-22-54-28-16-12-25(13-17-28)40(53)57-29-14-9-24(10-15-29)11-18-30(47)55-20-3-1-2-4-21-56-39(52)26-7-5-8-27(23-26)46-37(50)33-31-32(34(33)38(46)51)36(49)45-35(31)48/h5,7-18,23,31-34H,1-4,6,19-22H2,(H,45,48,49)/b18-11+
InChIKeyGWCWJQLGXAWVSD-WOJGMQOQSA-N
XLogP5.61
TPSA171.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.74
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate?
The IUPAC name of 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate (CID 58193576) is 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate.
What is the SMILES notation for 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate?
The canonical SMILES for 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate is O=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)OCCCCCCOC(=O)c1cccc(N2C(=O)C3C4C(=O)NC(=O)C4C3C2=O)c1.
What is the InChIKey of 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate?
The InChIKey is GWCWJQLGXAWVSD-WOJGMQOQSA-N. The full InChI is InChI=1S/C41H37F3N2O11/c42-41(43,44)19-6-22-54-28-16-12-25(13-17-28)40(53)57-29-14-9-24(10-15-29)11-18-30(47)55-20-3-1-2-4-21-56-39(52)26-7-5-8-27(23-26)46-37(50)33-31-32(34(33)38(46)51)36(49)45-35(31)48/h5,7-18,23,31-34H,1-4,6,19-22H2,(H,45,48,49)/b18-11+.
What are the key properties of 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate?
6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate has a molecular weight of 790.74 g/mol, XLogP of 5.61, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate is sourced from PubChem (CID 58193576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).