[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate

C39H48F3NO4 — CID 139614883

IUPAC[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C4CCCCC4)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C39H48F3NO4/c1-2-3-4-5-6-7-8-9-10-12-15-29-18-27-35(43-28-29)30-19-21-32(22-20-30)37(44)46-34-25-23-33(24-26-34)38(45)47-36(39(40,41)42)31-16-13-11-14-17-31/h18-28,31,36H,2-17H2,1H3
InChIKeyTWJAHALPZBRQEO-UHFFFAOYSA-N
MW651.81 g/mol
LogP11.10
Rot. Bonds17

About [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate

[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate (PubChem CID 139614883) has the molecular formula C39H48F3NO4 and a molecular weight of 651.81 g/mol. Its IUPAC name is [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate
PubChem CID139614883
Molecular FormulaC39H48F3NO4
Molecular Weight651.81 g/mol
Exact Mass651.35
IUPAC Name[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C4CCCCC4)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C39H48F3NO4/c1-2-3-4-5-6-7-8-9-10-12-15-29-18-27-35(43-28-29)30-19-21-32(22-20-30)37(44)46-34-25-23-33(24-26-34)38(45)47-36(39(40,41)42)31-16-13-11-14-17-31/h18-28,31,36H,2-17H2,1H3
InChIKeyTWJAHALPZBRQEO-UHFFFAOYSA-N
XLogP11.10
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 511.10
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate?
The IUPAC name of [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate (CID 139614883) is [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate.
What is the SMILES notation for [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate?
The canonical SMILES for [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate is CCCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C4CCCCC4)C(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate?
The InChIKey is TWJAHALPZBRQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F3NO4/c1-2-3-4-5-6-7-8-9-10-12-15-29-18-27-35(43-28-29)30-19-21-32(22-20-30)37(44)46-34-25-23-33(24-26-34)38(45)47-36(39(40,41)42)31-16-13-11-14-17-31/h18-28,31,36H,2-17H2,1H3.
What are the key properties of [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate?
[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate has a molecular weight of 651.81 g/mol, XLogP of 11.10, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(5-dodecyl-2-pyridinyl)benzoate is sourced from PubChem (CID 139614883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).