[4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate

C35H32F3NO5 — CID 68767262

IUPAC[4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCN(CC)C(=O)C(CCOC(=O)c1ccc(OC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C35H32F3NO5/c1-3-39(4-2)32(40)30(24-10-6-5-7-11-24)22-23-43-33(41)26-16-20-28(21-17-26)44-34(42)31-13-9-8-12-29(31)25-14-18-27(19-15-25)35(36,37)38/h5-21,30H,3-4,22-23H2,1-2H3
InChIKeyNXESYNIPRTYVQJ-UHFFFAOYSA-N
MW603.64 g/mol
LogP7.79
Rot. Bonds11

About [4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate

[4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 68767262) has the molecular formula C35H32F3NO5 and a molecular weight of 603.64 g/mol. Its IUPAC name is [4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID68767262
Molecular FormulaC35H32F3NO5
Molecular Weight603.64 g/mol
Exact Mass603.22
IUPAC Name[4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCN(CC)C(=O)C(CCOC(=O)c1ccc(OC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C35H32F3NO5/c1-3-39(4-2)32(40)30(24-10-6-5-7-11-24)22-23-43-33(41)26-16-20-28(21-17-26)44-34(42)31-13-9-8-12-29(31)25-14-18-27(19-15-25)35(36,37)38/h5-21,30H,3-4,22-23H2,1-2H3
InChIKeyNXESYNIPRTYVQJ-UHFFFAOYSA-N
XLogP7.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 68767262) is [4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate is CCN(CC)C(=O)C(CCOC(=O)c1ccc(OC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1.
What is the InChIKey of [4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is NXESYNIPRTYVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3NO5/c1-3-39(4-2)32(40)30(24-10-6-5-7-11-24)22-23-43-33(41)26-16-20-28(21-17-26)44-34(42)31-13-9-8-12-29(31)25-14-18-27(19-15-25)35(36,37)38/h5-21,30H,3-4,22-23H2,1-2H3.
What are the key properties of [4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 603.64 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(diethylamino)-4-oxo-3-phenylbutoxy]carbonylphenyl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 68767262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).