3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate

C30H26F3NO4 — CID 162414553

IUPAC3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate
SMILESO=C(OCCCc1c(C(F)(F)F)nc2ccccc2c1CCCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26F3NO4/c31-30(32,33)27-25(17-10-20-38-29(36)22-13-5-2-6-14-22)23(24-15-7-8-18-26(24)34-27)16-9-19-37-28(35)21-11-3-1-4-12-21/h1-8,11-15,18H,9-10,16-17,19-20H2
InChIKeyQJHZZLBTLNNYCU-UHFFFAOYSA-N
MW521.54 g/mol
LogP6.83
Rot. Bonds10

About 3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate

3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate (PubChem CID 162414553) has the molecular formula C30H26F3NO4 and a molecular weight of 521.54 g/mol. Its IUPAC name is 3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate.

Molecular Properties

Compound Name3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate
PubChem CID162414553
Molecular FormulaC30H26F3NO4
Molecular Weight521.54 g/mol
Exact Mass521.18
IUPAC Name3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate
SMILESO=C(OCCCc1c(C(F)(F)F)nc2ccccc2c1CCCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26F3NO4/c31-30(32,33)27-25(17-10-20-38-29(36)22-13-5-2-6-14-22)23(24-15-7-8-18-26(24)34-27)16-9-19-37-28(35)21-11-3-1-4-12-21/h1-8,11-15,18H,9-10,16-17,19-20H2
InChIKeyQJHZZLBTLNNYCU-UHFFFAOYSA-N
XLogP6.83
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate?
The IUPAC name of 3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate (CID 162414553) is 3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate.
What is the SMILES notation for 3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate?
The canonical SMILES for 3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate is O=C(OCCCc1c(C(F)(F)F)nc2ccccc2c1CCCOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate?
The InChIKey is QJHZZLBTLNNYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO4/c31-30(32,33)27-25(17-10-20-38-29(36)22-13-5-2-6-14-22)23(24-15-7-8-18-26(24)34-27)16-9-19-37-28(35)21-11-3-1-4-12-21/h1-8,11-15,18H,9-10,16-17,19-20H2.
What are the key properties of 3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate?
3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate has a molecular weight of 521.54 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-benzoyloxypropyl)-2-(trifluoromethyl)quinolin-4-yl]propyl benzoate is sourced from PubChem (CID 162414553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).