[3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate

C31H24N2O5 — CID 126188278

IUPAC[3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate
SMILESCCc1ccc(-c2cc(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)c3ccccc3n2)cc1
InChIInChI=1S/C31H24N2O5/c1-2-21-10-12-23(13-11-21)30-19-28(27-8-3-4-9-29(27)32-30)31(34)37-20-22-6-5-7-26(18-22)38-25-16-14-24(15-17-25)33(35)36/h3-19H,2,20H2,1H3
InChIKeyHVYBWSQALJWFTN-UHFFFAOYSA-N
MW504.54 g/mol
LogP7.52
Rot. Bonds8

About [3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate

[3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate (PubChem CID 126188278) has the molecular formula C31H24N2O5 and a molecular weight of 504.54 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate
PubChem CID126188278
Molecular FormulaC31H24N2O5
Molecular Weight504.54 g/mol
Exact Mass504.17
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate
SMILESCCc1ccc(-c2cc(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)c3ccccc3n2)cc1
InChIInChI=1S/C31H24N2O5/c1-2-21-10-12-23(13-11-21)30-19-28(27-8-3-4-9-29(27)32-30)31(34)37-20-22-6-5-7-26(18-22)38-25-16-14-24(15-17-25)33(35)36/h3-19H,2,20H2,1H3
InChIKeyHVYBWSQALJWFTN-UHFFFAOYSA-N
XLogP7.52
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 57.52
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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Related Compounds

[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
(3,4-dichlorophenyl)methyl 2-(4-ethylphenyl)quinoline-4-carboxylate
CID 126188190
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate
CID 126183872
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate
CID 35779220
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
CID 126187083
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
(4-cyanophenyl)methyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 4602082
2-(4-ethylphenyl)-N-(4-methoxy-2-nitrophenyl)quinoline-4-carboxamide
CID 4216201
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate (CID 126188278) is [3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate is CCc1ccc(-c2cc(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)c3ccccc3n2)cc1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate?
The InChIKey is HVYBWSQALJWFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O5/c1-2-21-10-12-23(13-11-21)30-19-28(27-8-3-4-9-29(27)32-30)31(34)37-20-22-6-5-7-26(18-22)38-25-16-14-24(15-17-25)33(35)36/h3-19H,2,20H2,1H3.
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate?
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 126188278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).