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

C39H31F5N2O11 — CID 123785436

IUPAC3-[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
SMILESO=C(C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)OCCCOC(=O)c1cccc(-n2c(O)c3c(c2O)-c2c(O)[nH]c(O)c2-3)c1
InChIInChI=1S/C39H31F5N2O11/c40-38(41,39(42,43)44)16-2-17-54-25-13-9-22(10-14-25)37(53)57-26-11-6-21(7-12-26)8-15-27(47)55-18-3-19-56-36(52)23-4-1-5-24(20-23)46-34(50)30-28-29(31(30)35(46)51)33(49)45-32(28)48/h1,4-15,20,45,48-51H,2-3,16-19H2
InChIKeyPFTMJRCINUHYKU-UHFFFAOYSA-N
MW798.67 g/mol
LogP7.65
Rot. Bonds15

About 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

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 (PubChem CID 123785436) has the molecular formula C39H31F5N2O11 and a molecular weight of 798.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID123785436
Molecular FormulaC39H31F5N2O11
Molecular Weight798.67 g/mol
Exact Mass798.18
IUPAC Name3-[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
SMILESO=C(C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)OCCCOC(=O)c1cccc(-n2c(O)c3c(c2O)-c2c(O)[nH]c(O)c2-3)c1
InChIInChI=1S/C39H31F5N2O11/c40-38(41,39(42,43)44)16-2-17-54-25-13-9-22(10-14-25)37(53)57-26-11-6-21(7-12-26)8-15-27(47)55-18-3-19-56-36(52)23-4-1-5-24(20-23)46-34(50)30-28-29(31(30)35(46)51)33(49)45-32(28)48/h1,4-15,20,45,48-51H,2-3,16-19H2
InChIKeyPFTMJRCINUHYKU-UHFFFAOYSA-N
XLogP7.65
TPSA189.77 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.67
LogP ≤ 57.65
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)OCCCOC(=O)c1cccc(-n2c(O)c3c(c2O)-c2c(O)[nH]c(O)c2-3)c1.
What is the InChIKey of 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?
The InChIKey is PFTMJRCINUHYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F5N2O11/c40-38(41,39(42,43)44)16-2-17-54-25-13-9-22(10-14-25)37(53)57-26-11-6-21(7-12-26)8-15-27(47)55-18-3-19-56-36(52)23-4-1-5-24(20-23)46-34(50)30-28-29(31(30)35(46)51)33(49)45-32(28)48/h1,4-15,20,45,48-51H,2-3,16-19H2.
What are the key properties of 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?
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 has a molecular weight of 798.67 g/mol, XLogP of 7.65, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123785436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).