6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate

C41H37F3N2O11 — CID 123650953

IUPAC6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate
SMILESO=C(C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)OCCCCCCOC(=O)c1cccc(-n2c(O)c3c(c2O)-c2c(O)[nH]c(O)c2-3)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/h5,7-18,23,45,48-51H,1-4,6,19-22H2
InChIKeyIQCHSDDTBCFZNQ-UHFFFAOYSA-N
MW790.74 g/mol
LogP8.19
Rot. Bonds17

About 6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate

6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate (PubChem CID 123650953) has the molecular formula C41H37F3N2O11 and a molecular weight of 790.74 g/mol. Its IUPAC name is 6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate.

Molecular Properties

Compound Name6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate
PubChem CID123650953
Molecular FormulaC41H37F3N2O11
Molecular Weight790.74 g/mol
Exact Mass790.23
IUPAC Name6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate
SMILESO=C(C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)OCCCCCCOC(=O)c1cccc(-n2c(O)c3c(c2O)-c2c(O)[nH]c(O)c2-3)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/h5,7-18,23,45,48-51H,1-4,6,19-22H2
InChIKeyIQCHSDDTBCFZNQ-UHFFFAOYSA-N
XLogP8.19
TPSA189.77 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.74
LogP ≤ 58.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

Analyze 6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate with MolForge

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Related Compounds

3-[3-[4-[4-(4,4,5,5,5-Pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate
CID 123785436
[4-[3-[2,5-Dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate
CID 90687976
[4-[3-(1-Butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate
CID 91281420

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate?
The IUPAC name of 6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate (CID 123650953) is 6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate.
What is the SMILES notation for 6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate?
The canonical SMILES for 6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate is O=C(C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)OCCCCCCOC(=O)c1cccc(-n2c(O)c3c(c2O)-c2c(O)[nH]c(O)c2-3)c1.
What is the InChIKey of 6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate?
The InChIKey is IQCHSDDTBCFZNQ-UHFFFAOYSA-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/h5,7-18,23,45,48-51H,1-4,6,19-22H2.
What are the key properties of 6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate?
6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate has a molecular weight of 790.74 g/mol, XLogP of 8.19, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3-(3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate is sourced from PubChem (CID 123650953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).