[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

C25H19F3N2O5S — CID 2100558

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C25H19F3N2O5S/c26-25(27,28)17-11-12-22(20(14-17)30(33)34)36-21-10-4-2-8-18(21)24(32)35-15-23(31)29-13-5-7-16-6-1-3-9-19(16)29/h1-4,6,8-12,14H,5,7,13,15H2
InChIKeyNEAADWZLEBRDEG-UHFFFAOYSA-N
MW516.50 g/mol
LogP5.90
Rot. Bonds6

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 2100558) has the molecular formula C25H19F3N2O5S and a molecular weight of 516.50 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID2100558
Molecular FormulaC25H19F3N2O5S
Molecular Weight516.50 g/mol
Exact Mass516.10
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C25H19F3N2O5S/c26-25(27,28)17-11-12-22(20(14-17)30(33)34)36-21-10-4-2-8-18(21)24(32)35-15-23(31)29-13-5-7-16-6-1-3-9-19(16)29/h1-4,6,8-12,14H,5,7,13,15H2
InChIKeyNEAADWZLEBRDEG-UHFFFAOYSA-N
XLogP5.90
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 2100558) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is O=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is NEAADWZLEBRDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O5S/c26-25(27,28)17-11-12-22(20(14-17)30(33)34)36-21-10-4-2-8-18(21)24(32)35-15-23(31)29-13-5-7-16-6-1-3-9-19(16)29/h1-4,6,8-12,14H,5,7,13,15H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 516.50 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 2100558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).