[3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate

C23H16N2O6 — CID 126183872

IUPAC[3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C23H16N2O6/c26-22-13-20(19-6-1-2-7-21(19)24-22)23(27)30-14-15-4-3-5-18(12-15)31-17-10-8-16(9-11-17)25(28)29/h1-13H,14H2,(H,24,26)
InChIKeyCMTNYCHIQIJBBQ-UHFFFAOYSA-N
MW416.39 g/mol
LogP4.59
Rot. Bonds6

About [3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate

[3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 126183872) has the molecular formula C23H16N2O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate
PubChem CID126183872
Molecular FormulaC23H16N2O6
Molecular Weight416.39 g/mol
Exact Mass416.10
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C23H16N2O6/c26-22-13-20(19-6-1-2-7-21(19)24-22)23(27)30-14-15-4-3-5-18(12-15)31-17-10-8-16(9-11-17)25(28)29/h1-13H,14H2,(H,24,26)
InChIKeyCMTNYCHIQIJBBQ-UHFFFAOYSA-N
XLogP4.59
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
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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Related Compounds

[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
CID 126187083
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate
CID 126188278
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16796671

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate (CID 126183872) is [3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate is O=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is CMTNYCHIQIJBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6/c26-22-13-20(19-6-1-2-7-21(19)24-22)23(27)30-14-15-4-3-5-18(12-15)31-17-10-8-16(9-11-17)25(28)29/h1-13H,14H2,(H,24,26).
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate?
[3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 416.39 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 126183872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).