[6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate

C42H39F3O7 — CID 59601902

IUPAC[6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c3c2C2CCC3C2)cc1
InChIInChI=1S/C42H39F3O7/c1-2-37(46)50-25-7-5-3-4-6-24-49-34-20-16-30(17-21-34)41(48)52-36-23-22-35(38-31-12-13-32(26-31)39(36)38)51-40(47)29-10-8-27(9-11-29)28-14-18-33(19-15-28)42(43,44)45/h2,8-11,14-23,31-32H,1,3-7,12-13,24-26H2
InChIKeyCEQJWOVITWNINX-UHFFFAOYSA-N
MW712.76 g/mol
LogP10.23
Rot. Bonds15

About [6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate

[6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 59601902) has the molecular formula C42H39F3O7 and a molecular weight of 712.76 g/mol. Its IUPAC name is [6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID59601902
Molecular FormulaC42H39F3O7
Molecular Weight712.76 g/mol
Exact Mass712.26
IUPAC Name[6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c3c2C2CCC3C2)cc1
InChIInChI=1S/C42H39F3O7/c1-2-37(46)50-25-7-5-3-4-6-24-49-34-20-16-30(17-21-34)41(48)52-36-23-22-35(38-31-12-13-32(26-31)39(36)38)51-40(47)29-10-8-27(9-11-29)28-14-18-33(19-15-28)42(43,44)45/h2,8-11,14-23,31-32H,1,3-7,12-13,24-26H2
InChIKeyCEQJWOVITWNINX-UHFFFAOYSA-N
XLogP10.23
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.76
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate (CID 59601902) is [6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate is C=CC(=O)OCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c3c2C2CCC3C2)cc1.
What is the InChIKey of [6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is CEQJWOVITWNINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F3O7/c1-2-37(46)50-25-7-5-3-4-6-24-49-34-20-16-30(17-21-34)41(48)52-36-23-22-35(38-31-12-13-32(26-31)39(36)38)51-40(47)29-10-8-27(9-11-29)28-14-18-33(19-15-28)42(43,44)45/h2,8-11,14-23,31-32H,1,3-7,12-13,24-26H2.
What are the key properties of [6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate?
[6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 712.76 g/mol, XLogP of 10.23, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 59601902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).