6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one

C18H13F3N2O5 — CID 60605048

IUPAC6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(=O)COc3ccc([N+](=O)[O-])cc3C(F)(F)F)ccc2N1
InChIInChI=1S/C18H13F3N2O5/c19-18(20,21)13-8-12(23(26)27)3-5-16(13)28-9-15(24)11-1-4-14-10(7-11)2-6-17(25)22-14/h1,3-5,7-8H,2,6,9H2,(H,22,25)
InChIKeyHBLDGWXKQQBRGT-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.76
Rot. Bonds5

About 6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one

6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 60605048) has the molecular formula C18H13F3N2O5 and a molecular weight of 394.31 g/mol. Its IUPAC name is 6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID60605048
Molecular FormulaC18H13F3N2O5
Molecular Weight394.31 g/mol
Exact Mass394.08
IUPAC Name6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(=O)COc3ccc([N+](=O)[O-])cc3C(F)(F)F)ccc2N1
InChIInChI=1S/C18H13F3N2O5/c19-18(20,21)13-8-12(23(26)27)3-5-16(13)28-9-15(24)11-1-4-14-10(7-11)2-6-17(25)22-14/h1,3-5,7-8H,2,6,9H2,(H,22,25)
InChIKeyHBLDGWXKQQBRGT-UHFFFAOYSA-N
XLogP3.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

6-[2-(2,3-dichlorophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 51183735
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701750
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 9484719
6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one
CID 99810680
N-(methylcarbamoyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 48923966
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
6-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 9118621
6-(3-amino-3-methylbutanoyl)-3,4-dihydro-1H-quinolin-2-one
CID 116915723
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667589
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] cyclohex-3-ene-1-carboxylate
CID 46811377
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
6-(2-pyrimidin-2-ylacetyl)-3,4-dihydro-1H-quinolin-2-one
CID 116833046

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one (CID 60605048) is 6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(C(=O)COc3ccc([N+](=O)[O-])cc3C(F)(F)F)ccc2N1.
What is the InChIKey of 6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is HBLDGWXKQQBRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O5/c19-18(20,21)13-8-12(23(26)27)3-5-16(13)28-9-15(24)11-1-4-14-10(7-11)2-6-17(25)22-14/h1,3-5,7-8H,2,6,9H2,(H,22,25).
What are the key properties of 6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one?
6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 394.31 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 60605048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).