[4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate

C40H50F3NO4 — CID 139637239

IUPAC[4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CC4CCCCC4)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C40H50F3NO4/c1-2-3-4-5-6-7-8-9-10-12-17-31-18-27-36(44-29-31)32-19-21-33(22-20-32)38(45)47-35-25-23-34(24-26-35)39(46)48-37(40(41,42)43)28-30-15-13-11-14-16-30/h18-27,29-30,37H,2-17,28H2,1H3
InChIKeyUJBFVMTWXPQHHK-UHFFFAOYSA-N
MW665.84 g/mol
LogP11.49
Rot. Bonds18

About [4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate

[4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate (PubChem CID 139637239) has the molecular formula C40H50F3NO4 and a molecular weight of 665.84 g/mol. Its IUPAC name is [4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name[4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate
PubChem CID139637239
Molecular FormulaC40H50F3NO4
Molecular Weight665.84 g/mol
Exact Mass665.37
IUPAC Name[4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CC4CCCCC4)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C40H50F3NO4/c1-2-3-4-5-6-7-8-9-10-12-17-31-18-27-36(44-29-31)32-19-21-33(22-20-32)38(45)47-35-25-23-34(24-26-35)39(46)48-37(40(41,42)43)28-30-15-13-11-14-16-30/h18-27,29-30,37H,2-17,28H2,1H3
InChIKeyUJBFVMTWXPQHHK-UHFFFAOYSA-N
XLogP11.49
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)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 [4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate?
The IUPAC name of [4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate (CID 139637239) is [4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate.
What is the SMILES notation for [4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate?
The canonical SMILES for [4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate is CCCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CC4CCCCC4)C(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of [4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate?
The InChIKey is UJBFVMTWXPQHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F3NO4/c1-2-3-4-5-6-7-8-9-10-12-17-31-18-27-36(44-29-31)32-19-21-33(22-20-32)38(45)47-35-25-23-34(24-26-35)39(46)48-37(40(41,42)43)28-30-15-13-11-14-16-30/h18-27,29-30,37H,2-17,28H2,1H3.
What are the key properties of [4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate?
[4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate has a molecular weight of 665.84 g/mol, XLogP of 11.49, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclohexyl-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate is sourced from PubChem (CID 139637239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).